FIr6 , CAS No.664374-03-2

CAS: 664374-03-2 Cat. No.: F433251 분자식: C₂₂H₁₂F₄IrN₂.C₁₂H₁₂BN₈ 분자량: 851.657 PubChem CID: 71307407

Synonyms

Bis(2,4-difluorophenylpyridinato)-tetrakis(1-pyrazolyl)borate iridium(III)

Storage

Room temperature

Specifications

동의어

Bis(2,4-difluorophenylpyridinato)-tetrakis(1-pyrazolyl)borate iridium(III)

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: [B-](N1C=CC=N1)(N2C=CC=N2)(N3C=CC=N3)N4C=CC=N4.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.[Ir+3]
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);tetra(pyrazol-1-yl)boranuide
• InChIKey: JNXGRNJTEKQFND-UHFFFAOYSA-N
• INCHI: 1S/C12H12BN8.2C11H6F2N.Ir/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-12H;2*1-4,6-7H;/q3*-1;+3
• 이성체 SMILES: [B-](N1C=CC=N1)(N2C=CC=N2)(N3C=CC=N3)N4C=CC=N4.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.C1=CC=NC(=C1)C2=C(C=C(C=[C-]2)F)F.[Ir+3]
• PubChem CID: 71307407
• 분자량: 851.657

Application Protocols

No item‑specific, validated protocols were provided in the Product Data. The following generic procedures are offered as literature‑style starting points for materials screening; they are not product specifications.

Protocol A (solution‑processed OLED EML spin‑coat; literature/generic):

• Prepare a 10 mg/mL host solution (e.g., mCP) in anhydrous chlorobenzene. Add FIr6 to achieve 6 wt% dopant relative to host. Stir under N2 for 2 h; 0.2 μm PTFE filter.
• Spin on prepatterned ITO/PEDOT:PSS substrates with interlayer as required; 2000 rpm, 60 s. Soft bake 90 °C, 10 min in N2. Complete the stack with ETL/cathode per lab standard. Measure EL/PL.

Protocol B (vacuum co‑deposition; literature/generic):

• Load separate crucibles for host and FIr6. Outgas under vacuum. Calibrate QCM tooling factors. Co‑evaporate to 20–30 nm EML at 5:95 to 1:99 dopant:host mass ratio, holding substrate at ambient. Encapsulate promptly.

Quality checks:

• Record UV–vis/PL of films; compare to solution spectra for aggregation hints. Verify homogeneity by AFM/optical microscopy.

Safety: Perform under inert atmosphere; manage heavy‑metal waste appropriately. For this SKU, confirm solubility, thermal stability, and photophysical data on the CoA before implementation.

Biological Roles

This product is a materials‑science emitter, not a biochemical reagent. No biological function is claimed for this item.

General/literature context (non‑clinical):

• Some cyclometalated Ir(III) complexes have been explored as photophysical probes or cellular imaging agents due to strong phosphorescence and long lifetimes. Such uses are highly structure‑dependent and require rigorous toxicity and uptake evaluation; none are implied for this SKU without item‑specific validation.
• Owing to heavy‑metal content and hydrophobic ligands, these complexes typically have negligible aqueous solubility and undefined biological roles in metabolism.

Research Use Note (from Product Data): For research use only.

Conclusion: Treat FIr6 strictly as an advanced materials emitter unless explicit bio‑compatibility data are provided on the CoA/technical note. Do not assume any biological role, pathway interaction, or safety profile in living systems.

Buffer Applications

Not typically applicable. FIr6 is an organic optoelectronic emitter and is not used to prepare aqueous buffer systems.

Practical note:

• If analytical characterization in aqueous media is required (e.g., spectroscopy in mixed solvents), use water‑miscible organic co‑solvents (acetonitrile, DMSO, ethanol) with surfactants as needed, and confirm stability/aggregation by DLS or absorption/PL. This is general guidance only; item‑specific solubility is not provided.

Green Alternatives

Perspective on greener choices is provided as general guidance for OLED emitters and photofunctional materials. It is not item‑specific.

Considerations:

• Heavy‑metal content: Iridium is scarce and nonrenewable; end‑of‑life and waste handling carry environmental burdens. Recovery/recycling streams should be established for device fabrication scraps and off‑spec material.
• Solvent footprint: Common processing solvents (chlorobenzene, DCM) have environmental/health concerns. Favor safer solvents when compatible with host/dopant solubility.

Potential alternatives (literature/general comparison):

• Metal‑free TADF emitters: eliminate heavy metals; can achieve high efficiencies. Trade‑offs: color purity, long‑term stability, and processing windows can differ from Ir(III) phosphors.
• Earth‑abundant metal complexes (Cu(I), Ag(I), Au(I) carbene complexes): reduced critical‑metal dependency; ongoing advances in stability/efficiency.
• Greener solvents for solution processing: anisole, ethyl acetate, cyclopentyl methyl ether (CPME), dimethyl carbonate. Must verify solubility/film quality and device performance.

Small comparison (literature/general):

• Ir(III) phosphors: highest maturity, excellent efficiency; environmental cost and supply risk.
• TADF organics: metal‑free; may require strict host management and can have longer excited‑state lifetimes affecting roll‑off.
• Cu(I) complexes: promising cost/availability; device stability still under optimization in many systems.

Implementation tips:

• Conduct solvent screening with green candidates; quantify performance vs baseline (EQE, CIE, LT50).
• Plan waste minimization and metal recovery strategies regardless of emitter choice.

Pharmaceutical Uses

Not applicable. This SKU is a materials‑science emitter for research and device fabrication, not an excipient or pharmacopeial substance.

General comment (non‑clinical):

• Cyclometalated Ir(III) complexes are not standard pharmaceutical excipients. No claims are made regarding safety, biocompatibility, or regulatory status for drug product use.

For research/manufacturing teams: restrict use to non‑clinical R&D (e.g., OLED materials screening). Consult your quality unit before considering any off‑label application.

Physical Properties

Item‑specific physico‑chemical data were not provided in the Product Data. Do not use the following as product specifications.

Item‑specific (from Product Data):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

General/literature expectations for cyclometalated Ir(III) OLED emitters (informational only):

• Physical state: typically solid powders (yellow–orange–green depending on ligands).
• Thermal behavior: many Ir(III) emitters show good thermal stability with decomposition onsets often >250 °C (literature, ligand‑dependent). Exact TGA/DSC values must be obtained from the item CoA.
• Solubility (processing, literature): soluble in common aromatic and chlorinated organic solvents used for device fabrication (e.g., chlorobenzene, toluene, dichloromethane, chloroform). Solubility in polar aprotic solvents (acetonitrile, DMF) varies with ligand set.
• Photophysical (literature): strong spin‑orbit‑enabled phosphorescence; emission color determined by ligand field and substituents; high photoluminescence quantum yield possible in appropriate hosts. Absolute values require measurement for this item.
• Density, refractive index, logP, pKa, UV–vis/PL maxima: Not specified for this item; refer to CoA/Spec Sheet.

Important: For design and QA (e.g., host selection, doping levels, thermal budget), consult the product’s CoA/SDS for definitive mp, Tg/Td, and solvent compatibility before process scale‑up.

Quality and Grades

Item‑specific quality indicators were not provided in the Product Data.

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/Residuals: Not specified for this item; refer to CoA/Spec Sheet.

Guidance (general, for OLED/OPV materials):

• OLED‑grade emitters typically emphasize low residual halides/metal salts, low volatile impurities, and high thermal purity (narrow melting/clear DSC) to ensure reproducible device performance and vacuum deposition behavior.
• For solution processing, low residual ionic content and fine control of particle size/agglomeration aid film uniformity. Trace water and protic impurities can quench triplets—dry solvents and inert handling are often recommended.
• Documentation: Request CoA including HPLC/UPLC area % purity, ICP‑OES residual Ir/ligand precursors, TGA/DSC (Tg/Td), and, when relevant, photophysical benchmarking in a standard host.

What this means for this SKU:

• Use the CoA values as the sole acceptance criteria for purity, residuals, and thermal data. If you require OLED‑grade or sublimation‑grade material, confirm availability explicitly before ordering.

Reaction and Applications

This product is principally a functional material rather than a synthetic reagent. Key application domain: emissive layers in organic light‑emitting diodes (OLEDs).

OLED/OPTOELECTRONIC APPLICATIONS (literature/general):

• Role: phosphorescent dopant enabling near‑unity internal quantum efficiency via triplet harvesting. Emission color is ligand‑dependent; check item CoA for the exact photoluminescence profile.
• Device architectures: applicable to both vacuum‑deposited and solution‑processed OLED stacks; doped within a wide‑gap host (e.g., CBP, mCP, TCTA, UGH2) at typical loadings of ~1–10 wt% (optimize by host).
• Processing notes:
  • Solution: filter (0.2 μm PTFE), control solids content (e.g., 5–20 mg/mL), and spin/slot‑die under inert atmosphere to limit oxygen quenching; mild post‑coat bake below any Tg/Td reported on CoA.
  • Vacuum: if thermally robust and sublimable, use separate effusion sources for host and dopant; calibrate tooling factors and in‑situ QCM for low‑ppm stability at 0.1–1.0 Å/s.
• Photophysics: manage triplet energy alignment (E_T(host) > E_T(dopant)) to suppress back energy transfer; optimize charge balance via transport layers.

ANCILLARY RESEARCH USES (literature/general):

• Photoredox catalysis: many cyclometalated Ir(III) complexes act as visible‑light photocatalysts for redox transformations and triplet sensitization; suitability depends on ligand set and redox potentials. Verify with this item’s photophysical data before use.

All process parameters should be validated experimentally for this SKU; do not treat the above as product specifications.

Reaction Conditions

As a device emitter, FIr6 is not typically used in chemical reactions. The following are literature‑based processing conditions for OLED fabrication and, secondarily, generic photocatalytic conditions should the complex be evaluated for that role. These are not product specifications.

OLED processing (literature/general):

• Vacuum deposition: co‑evaporate with host at controlled dopant flux (e.g., 0.1–0.3 Å/s) to target ~1–10 wt% loading; substrate temperatures near ambient unless stack requires mild heating; monitor with QCM.
• Solution processing: dissolve host and dopant in dry, high‑purity chlorobenzene/toluene (typ. 5–20 mg/mL total solids); filter 0.2 μm PTFE; spin 1000–3000 rpm depending on thickness target; soft bake (e.g., 60–120 °C, 5–20 min) below any reported Tg/Td.
• Atmosphere: inert N2/Ar glovebox recommended to minimize oxygen quenching and ligand/photo‑oxidation.

Photocatalysis screening (literature/generic, if applicable):

• Solvents: MeCN, DMA, DMSO, DMF, or toluene depending on substrates.
• Light: blue/green LEDs (e.g., 450–520 nm) matched to absorption; intensity 5–50 mW/cm².
• Loadings: 0.1–2 mol% typical for homogeneous catalysis.
• Temperature: ambient to 40 °C; exclude O2/H2O if quenching occurs.

Always confirm thermal limits, sublimation behavior, and any item‑specific absorption/emission data from the CoA before selecting conditions.

Safety and Handling

Authoritative safety information must be taken from the item’s SDS. Product Data does not list GHS details for this SKU.

Item‑specific:

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word / Pictograms / H‑Statements: Not specified for this item; refer to SDS.
• Storage Conditions (from Product Data): Room temperature.

General handling guidance for cyclometalated Ir(III) complexes (literature/general):

• Hazards: May cause irritation to skin/eyes; harmful if swallowed or inhaled. Heavy‑metal complexes can be hazardous to aquatic environments—avoid release. Actual classifications depend on exact ligands and formulation.
• PPE: lab coat, safety glasses, and appropriate chemical‑resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid dust inhalation.
• Incompatibilities: Avoid strong oxidizers/reductants that may degrade organic ligands; protect solutions from prolonged light if photoreactivity is a concern; keep away from acids/bases that can cleave ligands.
• First aid (overview): eye/skin contact—rinse with water for ≥15 min; inhalation—move to fresh air; ingestion—rinse mouth; seek medical attention in all cases. Follow SDS.
• Spill/waste: Collect solids with minimal dusting; absorb solutions with inert material. Dispose as hazardous waste compliant with local regulations; heavy‑metal content typically precludes drain disposal.

Always consult and follow the item‑specific SDS for definitive hazard, exposure limits, and emergency measures.

Solvent Selection

Item‑specific solubility data are not provided. The following guidance is literature‑based for Ir(III) OLED emitters and should be verified experimentally for this SKU.

• Polarity class (general): Moderately to highly organophilic; best solubility often in medium‑polarity aromatic or chlorinated solvents.
• Common processing solvents (literature):
  • Chlorobenzene, dichlorobenzene: good film‑forming behavior for spin‑coating; higher boiling points aid slow evaporation.
  • Toluene, xylene: frequently used for solution‑processed EMLs; adjust solids content and spin curve for uniformity.
  • DCM/chloroform: excellent solubility but fast evaporation; risk of morphological defects without additives.
  • Acetonitrile/DMF/DMSO: variable; primarily for analytical work rather than device coating.
• Miscibility profile (general): Miscible with most nonpolar/aprotic organic solvents; negligible water solubility expected.

Selection tips (application‑driven):

• For spin‑coating doped EMLs, pair solvent with host polymer/small molecule to ensure single‑phase films and avoid aggregation. Consider co‑solvents (e.g., chlorobenzene with small DCM fraction) to tune drying.
• For vacuum deposition workflows, solvent choice is irrelevant; focus on thermal purification (sublimation) if the material is amenable.
• Analytical prep: use spectroscopic‑grade solvents to minimize background in PL/UV–vis tests.

Note: Confirm actual solubility limits, stability, and compatibility with the host matrix for this item via small‑scale tests and the CoA.

Storage and Reconstitution

Item‑specific storage from Product Data:

• Storage Conditions: Room temperature.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for Ir(III) emitter solids (literature/generic):

• Keep tightly sealed in an amber vial to minimize light exposure. Store in a desiccator or dry cabinet to limit moisture uptake. While many Ir(III) emitters are air‑stable as solids, inert storage improves shelf life.
• Avoid prolonged exposure to elevated temperatures; observe any Tg/Td listed on the CoA.

Reconstitution/solution preparation (not a specification):

• Use anhydrous, high‑purity solvents (e.g., chlorobenzene, toluene, DCM) under inert atmosphere. Typical stock solutions for device work: 1–10 mg/mL; filter through 0.2 μm PTFE before coating.
• For analytical measurements, prepare fresh dilute solutions (e.g., 10–50 μM) to limit aggregation; protect from light during measurements.

Freeze–thaw guidance:

• Not usually required for solids. If solutions are stored, keep in sealed amber vials under inert gas at 2–8 °C and use within days; equilibrate to room temperature before opening to minimize moisture ingress.

Always defer to the item’s CoA/SDS for definitive storage, stability, and handling instructions.

Structure and Identity

Brief overview: FIr6 is widely cited in the OLED/OPV literature as a cyclometalated iridium(III) phosphorescent emitter used as a dopant in organic light‐emitting layers. Specific structural identifiers for this catalog item are limited in the Product Data and should be confirmed from the CoA/SDS.

• SKU: F433251
• Product Name: FIr6
• CAS: 664374-03-2
• PubChem CID: 71307407 (catalog cross‑reference; verify against CoA)
• InChIKey: 165455 (truncated in Product Data; verify full key on CoA/SDS)
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, literature):

• Typical for “FIr‑” emitters: an Ir(III) center in an octahedral environment with three bidentate cyclometalated ligands (C^N chelates), or two C^N plus one ancillary β‑diketonate. Exact ligand set for FIr6 should be verified from primary specification.
• 2D description (literature/generic): central Ir(III) coordinated to six donor atoms from three chelating ligands; each C^N ligand forms a five‑membered metallacycle through Ir–C(aryl) and Ir–N(pyridyl/azole) bonds.

Notes:

• Because structure fields are incomplete in the Product Data, treat all non‑catalog descriptors above as literature/generic context only. Rely on the item’s CoA for definitive identity and structural drawing.

Synthetic Utility

Primary value: functional material. However, from a synthetic/physical‑organic perspective, Ir(III) cyclometalated complexes exhibit features useful to chemists.

General (literature):

• Functional groups: strong Ir–C(aryl) and Ir–N coordination define robust C^N chelates; ancillary ligands (if present, e.g., β‑diketonates) modulate redox and photophysics.
• Reactivity: photoexcited Ir(III) complexes can engage in triplet energy transfer (EnT) and single‑electron transfer (SET) processes, enabling photocatalysis (e.g., [2+2] cycloadditions via EnT, oxidative/reductive quenching cycles for radical generation). Suitability is structure‑dependent.
• Retrosynthetic value: as dopants, they are terminal materials; as catalysts, they are “conditions” rather than building blocks.

Use in materials synthesis (literature):

• Triplet sensitizer for photopolymerizations or upconversion studies.
• Doping studies in various hosts to probe energy transfer landscapes, aggregation, and exciton management.

Caveats:

• Do not assume catalytic activity for this SKU without item‑specific redox/emission data (E1/2*, τ, ΦPL). If photocatalysis is intended, benchmark against known standards and confirm stability under irradiation.

Target Specificity

Not applicable. This SKU is not a biological affinity reagent (no antigen/epitope/clone/isotype information) and is not designed for selective binding to biomolecular targets.

Use domain: materials science—OLED emissive layers and related optoelectronic research.