(Nitrilotri-4,1-phenylene)trisboronic acid - ≥95% , CAS No.245737-33-1

CAS: 245737-33-1 Cat. No.: N1300067 PubChem CID: 58676152

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)B(O)O)C3=CC=C(C=C3)B(O)O)(O)O
• IUPAC Name: [4-(4-borono-N-(4-boronophenyl)anilino)phenyl]boronic acid
• InChIKey: OFNCRKBEBXOCAU-UHFFFAOYSA-N
• INCHI: 1S/C18H18B3NO6/c23-19(24)13-1-7-16(8-2-13)22(17-9-3-14(4-10-17)20(25)26)18-11-5-15(6-12-18)21(27)28/h1-12,23-28H
• Isomeric SMILES: B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)B(O)O)C3=CC=C(C=C3)B(O)O)(O)O
• PubChem CID: 58676152

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 Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - 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
• 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

• Molecular Weight: 376.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 377.141 Da
• Monoisotopic Mass: 377.141 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 396.000
• 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