N1,N3,N5-Tris(4-aminophenyl)benzene-1,3,5-tricarboxamide - ≥97% , CAS No.205653-12-9

CAS: 205653-12-9 Cat. No.: N972925 Molecular Weight: 480.5 PubChem CID: 86195722

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CC=C(C=C3)N)C(=O)NC4=CC=C(C=C4)N
• IUPAC Name: 1-N,3-N,5-N-tris(4-aminophenyl)benzene-1,3,5-tricarboxamide
• InChIKey: YBQQWGGKFWIAAK-UHFFFAOYSA-N
• INCHI: 1S/C27H24N6O3/c28-19-1-7-22(8-2-19)31-25(34)16-13-17(26(35)32-23-9-3-20(29)4-10-23)15-18(14-16)27(36)33-24-11-5-21(30)6-12-24/h1-15H,28-30H2,(H,31,34)(H,32,35)(H,33,36)
• Isomeric SMILES: C1=CC(=CC=C1N)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CC=C(C=C3)N)C(=O)NC4=CC=C(C=C4)N
• PubChem CID: 86195722
• Molecular Weight: 480.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 480.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 480.191 Da
• Monoisotopic Mass: 480.191 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 643.000
• 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