2-{[(4-cyanophenyl)[(2-cyanophenyl)methyl]amino]methyl}benzonitrile

• ChemBase ID: 298073
• Molecular Formular: C23H16N4
• Molecular Mass: 348.39994
• Monoisotopic Mass: 348.13749653
• SMILES: c1ccc(c(c1)CN(Cc1ccccc1C#N)c1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N(Cc1ccccc1C#N)Cc1ccccc1C#N
• InChI: InChI=1S/C23H16N4/c24-13-18-9-11-23(12-10-18)27(16-21-7-3-1-5-19(21)14-25)17-22-8-4-2-6-20(22)15-26/h1-12H,16-17H2
• InChIKey: RXXXIBWYXWAPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-cyanophenyl)[(2-cyanophenyl)methyl]amino]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(4-cyanophenyl)[(2-cyanophenyl)methyl]amino]methyl}benzonitrile
• Synonyms: 4-[Bis(2-cyanobenzyl)amino]benzonitrile; 4-[双(2-氰苄基)氨基]苯腈

Database IDs

• MDL Number: MFCD16658870
• PubChem SID: 180683604
• PubChem CID: 73995335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0985246
• LogD (pH = 7.4): 5.0985246
• Log P: 5.0985246
• Molar Refractivity: 106.8766 cm^3
• Polarizability: 39.853638 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%