N-methyl-6-((trityl-1H-imidazol-4-yl)carbonyl)-2-naphthamide - ≥97% , CAS No.337521-39-8

CAS: 337521-39-8 Cat. No.: N998123 EC Number: 633-601-7 PubChem CID: 18769037

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
• IUPAC Name: N-methyl-6-(1-tritylimidazole-4-carbonyl)naphthalene-2-carboxamide
• InChIKey: BXIZVEYIKFJEEF-UHFFFAOYSA-N
• INCHI: 1S/C35H27N3O2/c1-36-34(40)28-20-18-25-21-27(19-17-26(25)22-28)33(39)32-23-38(24-37-32)35(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24H,1H3,(H,36,40)
• Isomeric SMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
• PubChem CID: 18769037

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Naphthalenecarboxamides Aryl ketones Carbonylimidazoles N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Naphthalene - Aryl ketone - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl 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

Chemical and Physical Properties

• Molecular Weight: 521.600 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 521.21 Da
• Monoisotopic Mass: 521.21 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 811.000
• 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