4',4''',4'''''-(1,3,5-Triazine-2,4,6-triyl)tris(([1,1'-biphenyl]-4-carboxylic acid)) , CAS No.1331756-62-7

CAS: 1331756-62-7 Cat. No.: T1260146 Peso molecular: 669.7 PubChem CID: 91810423

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O
• IUPAC Name: 4-[4-[4,6-bis[4-(4-carboxyphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzoic acid
• InChIKey: WCKARIXPDNMKGB-UHFFFAOYSA-N
• INCHI: 1S/C42H27N3O6/c46-40(47)34-19-7-28(8-20-34)25-1-13-31(14-2-25)37-43-38(32-15-3-26(4-16-32)29-9-21-35(22-10-29)41(48)49)45-39(44-37)33-17-5-27(6-18-33)30-11-23-36(24-12-30)42(50)51/h1-24H,(H,46,47)(H,48,49)(H,50,51)
• Isómeros SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=NC(=NC(=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O
• PubChem CID: 91810423
• Peso molecular: 669.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives 1,3,5-triazines Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Triazine - 1,3,5-triazine - Heteroaromatic compound - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 669.700 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 669.19 Da
• Monoisotopic Mass: 669.19 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 996.000
• 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