Tris[4-(5-bromothiophen-2-yl)phenyl]amine - ≥98% , CAS No.339985-36-3

CAS: 339985-36-3 Cat. No.: T162588 Molecular Weight: 728.37 PubChem CID: 91972129

GRADE & PURITY ≥98%

Synonyms

4,4',4''-Tris(5-bromothiophen-2-yl)triphenylamine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4, 4', 4''-Tris(5-bromothiophen-2-yl)triphenylamine

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(S2)Br)N(C3=CC=C(C=C3)C4=CC=C(S4)Br)C5=CC=C(C=C5)C6=CC=C(S6)Br
• IUPAC Name: 4-(5-bromothiophen-2-yl)-N,N-bis[4-(5-bromothiophen-2-yl)phenyl]aniline
• InChIKey: QWJSFRTXYYGQPZ-UHFFFAOYSA-N
• INCHI: 1S/C30H18Br3NS3/c31-28-16-13-25(35-28)19-1-7-22(8-2-19)34(23-9-3-20(4-10-23)26-14-17-29(32)36-26)24-11-5-21(6-12-24)27-15-18-30(33)37-27/h1-18H
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(S2)Br)N(C3=CC=C(C=C3)C4=CC=C(S4)Br)C5=CC=C(C=C5)C6=CC=C(S6)Br
• PubChem CID: 91972129
• Molecular Weight: 728.37
• Reaxy-Rn: 10125878

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Aniline and substituted anilines 2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aromatic amine - Aniline or substituted anilines - 2,5-disubstituted thiophene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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

• Melt Point(°C): 195 °C
• Molecular Weight: 728.400 g/mol
• XLogP3: 12.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 726.813 Da
• Monoisotopic Mass: 724.815 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 626.000
• 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: 1