(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[(2-pyridinyl)phenyl]iridium(III) Hexafluorophosphate (Ir[(ppy)2(dtbbpy)]PF6) - ≥99% , CAS No.676525-77-2

CAS: 676525-77-2 Cat. No.: D396499 Molecular Weight: 913.95 EC Number: 811-051-0 PubChem CID: 60146995

GRADE & PURITY ≥99%

Synonyms

(4,4'-Di-t-butyl-2,2'-bipyridine)bis[2-(2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate | [Ir(dtbbpy)(ppy)2][PF6] | A922981 | 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;iridium(3+);2-phenylpyridine;hexafluorophosphate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[(2-pyridinyl)phenyl]iridium(III) Hexafluorophosphate is an iridium-based photocatalyst which is used to drive various photochemical reactions such as:

• Coupling of N-arylamines and nitroalkanes via an oxidative aza-Henry reaction.

• Atom transfer radical addition (ATRA) of haloalkanes to alkenes and alkynes.

• Conversion of 2-bromoanilides to the corresponding 3,3-disubstituted oxindoles.

• Aryl-alkyl C−C reductive cross-coupling reactions.

Specifications

Synonyms

(4, 4'-Di-t-butyl-2, 2'-bipyridine)bis[2-(2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate | [Ir(dtbbpy)(ppy)2][PF6] | A922981 | 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;iridium(3+);2-phenylpyridine;hexafluorophosphate

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=NC=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CC=C([C-]=C1)C2=CC=CC=N2.C1=CC=C([C-]=C1)C2=CC=CC=N2.F[P-](F)(F)(F)(F)F.[Ir+3]
• IUPAC Name: 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine;iridium(3+);2-phenylpyridine;hexafluorophosphate
• InChIKey: VCIVELSSYHAWGC-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2.2C11H8N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*1-6,8-9H;;/q;3*-1;+3
• Isomeric SMILES: CC(C)(C)C1=CC(=NC=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CC=C([C-]=C1)C2=CC=CC=N2.C1=CC=C([C-]=C1)C2=CC=CC=N2.F[P-](F)(F)(F)(F)F.[Ir+3]
• PubChem CID: 60146995
• Molecular Weight: 913.95
• Reaxy-Rn: 17851176

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Phenylpyridines Benzene and substituted derivatives Heteroaromatic compounds Organic transition metal salts Organic metal halides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: 2-phenylpyridine - Bipyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organic metal halide - Azacycle - Organic transition metal salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light & Heat Sensitive
• Molecular Weight: 914.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 914.252 Da
• Monoisotopic Mass: 914.252 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 576.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3