2-amino-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 42578
• Molecular Formular: C24H19N3
• Molecular Mass: 349.42776
• Monoisotopic Mass: 349.15789762
• SMILES: c1(c(n(c(c1c1ccccc1)c1ccccc1)Cc1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(c2ccccc2)c(n(c1N)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H19N3/c25-16-21-22(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)27(24(21)26)17-18-10-4-1-5-11-18/h1-15H,17,26H2
• InChIKey: GXIMOGHICAZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-benzyl-4,5-diphenylpyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 55817-67-9
• MDL Number: MFCD01935933
• PubChem SID: 162047341
• PubChem CID: 2764501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.332187
• LogD (pH = 7.4): 5.332192
• Log P: 5.3321924
• Molar Refractivity: 110.1513 cm^3
• Polarizability: 44.494213 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175 - 179 °C; 175-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%