(4-(Bis(4-(tert-butyl)phenyl)amino)phenyl)boronic acid , CAS No.851233-24-4

CAS: 851233-24-4 Cat. No.: B1239405 Peso molecular: 401.3 PubChem CID: 59793448

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)(O)O
• IUPAC Name: [4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]boronic acid
• InChIKey: IAMHKYJDEYFZNW-UHFFFAOYSA-N
• INCHI: 1S/C26H32BNO2/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(12-18-24)27(29)30)23-15-9-20(10-16-23)26(4,5)6/h7-18,29-30H,1-6H3
• Isómeros SMILES: B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)(O)O
• PubChem CID: 59793448
• Peso molecular: 401.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Phenylpropanes Aniline and substituted anilines Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Phenylpropane - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 401.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 401.253 Da
• Monoisotopic Mass: 401.253 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 480.000
• 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

XLogP3