1-(triphenylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 301236
• Molecular Formular: C26H20N2
• Molecular Mass: 360.4504
• Monoisotopic Mass: 360.16264865
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)n1cnc2c1cccc2
• Canonical SMILES: c1ccc(cc1)C(n1cnc2c1cccc2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20N2/c1-4-12-21(13-5-1)26(22-14-6-2-7-15-22,23-16-8-3-9-17-23)28-20-27-24-18-10-11-19-25(24)28/h1-20H
• InChIKey: KCENPJPWSWRZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(triphenylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(triphenylmethyl)-1,3-benzodiazole
• Synonyms: 1-Tritylbenzimidazole

Database IDs

• MDL Number: MFCD00595780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4009905
• LogD (pH = 7.4): 6.6357336
• Log P: 6.6401353
• Molar Refractivity: 114.9154 cm^3
• Polarizability: 45.390636 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168-171°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A