2-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine - ≥95% , CAS No.1443049-86-2

CAS: 1443049-86-2 Cat. No.: C1053107 Peso molecular: 419.9 PubChem CID: 90219442

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
• IUPAC Name: 2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• InChIKey: RREZXVNHMVSZGG-UHFFFAOYSA-N
• INCHI: 1S/C27H18ClN3/c28-24-17-15-20(16-18-24)19-11-13-23(14-12-19)27-30-25(21-7-3-1-4-8-21)29-26(31-27)22-9-5-2-6-10-22/h1-18H
• Isómeros SMILES: C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
• PubChem CID: 90219442
• Peso molecular: 419.9

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: Chlorinated biphenyls
• Alternative Parents: Chlorobenzenes Aryl chlorides 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorinated biphenyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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: 419.900 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 419.119 Da
• Monoisotopic Mass: 419.119 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 503.000
• 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