IR-1048(S01448) - ≥97% , CAS No.155613-98-2

CAS: 155613-98-2 Cat. No.: I478399 Formula: C₄₀H₃₈BCl₃F₄N₂ Molecular Weight: 739.91 EC Number: 633-877-9 PubChem CID: 16212602

GRADE & PURITY ≥97%

Synonyms

IR-1048, Dye content 97 % | 1-Butyl-2-[2-[3-[(1-butyl-6-chlorobenz[cd]indol-2(1H)-ylidene)ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate | AC-26780 | SCHEMBL3023486 | (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

IR-1048, Dye content 97 % | 1-Butyl-2-[2-[3-[(1-butyl-6-chlorobenz[cd]indol-2(1H)-ylidene)ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate | AC-26780 | SCHEMBL3023486 | (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

IR-1048 is a nitroreductase (NTR)-responsive near-infrared fluorescence (NIR)/photoacoustic (PA) imaging probe and photothermal agent. IR-1048 is coupled with a nitroimidazole group to form IR-1048-MZ. IR-1048-MZ is catalytically reduced by NTR in a hypox

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

Canonical Smiles

[B-](F)(F)(F)F.CCCCN1C2=C3C(=C(C=C2)Cl)C=CC=C3C1=CC=C4CCCC(=C4Cl)C=CC5=[N+](C6=C7C5=CC=CC7=C(C=C6)Cl)CCCC

IUPAC Name

(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole;tetrafluoroborate

InChIKey

IKZNCEDZIQWVNS-UHFFFAOYSA-N

INCHI

1S/C40H38Cl3N2.BF4/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2;2-1(3,4)5/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3;/q+1;-1

Isomeric SMILES

[B-](F)(F)(F)F.CCCCN\1C2=C3C(=C(C=C2)Cl)C=CC=C3/C1=C/C=C/4\CCCC(=C4Cl)/C=C/C5=[N+](C6=C7C5=CC=CC7=C(C=C6)Cl)CCCC

PubChem CID

16212602

Molecular Weight

739.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Chloronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Chloronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloronaphthalenes
• Alternative Parents: N-alkylindoles Isoindoles Indoles Substituted pyrroles Aryl chlorides Heteroaromatic compounds Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Chloroalkenes Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloronaphthalene - N-alkylindole - Isoindole or derivatives - Isoindole - Indole or derivatives - Indole - Aryl chloride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Haloalkene - Chloroalkene - Organic metalloid salt - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
• 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 and moisture sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 230℃ (dec.) (lit.)
• Molecular Weight: 739.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 738.213 Da
• Monoisotopic Mass: 738.213 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 2

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