2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethan-1-ol

• ChemBase ID: 311055
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c12n(cc(n1CCO)c1ccccc1)c1c(n2)cccc1
• Canonical SMILES: OCCn1c(cn2c1nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C17H15N3O/c21-11-10-19-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)18-17(19)20/h1-9,12,21H,10-11H2
• InChIKey: XXBXEYPJLVNJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-phenyl-2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaen-5-yl}ethanol
• Synonyms: 2-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)ethanol

Database IDs

• CAS Number: 36289-13-1
• MDL Number: MFCD00964837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5537958
• LogD (pH = 7.4): 2.4622998
• Log P: 2.5215168
• Molar Refractivity: 93.4172 cm^3
• Polarizability: 33.754196 Å^3
• Polar Surface Area: 42.46 Å^2