11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 252442
• Molecular Formular: C21H15N3
• Molecular Mass: 309.3639
• Monoisotopic Mass: 309.1265975
• SMILES: c12n(c(cc(c1C#N)C1CC1)c1ccccc1)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(cc(n2c1nc1c2cccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H15N3/c22-13-17-16(14-10-11-14)12-20(15-6-2-1-3-7-15)24-19-9-5-4-8-18(19)23-21(17)24/h1-9,12,14H,10-11H2
• InChIKey: DBWOUZUGUHDRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03976187
• PubChem SID: 164308352
• PubChem CID: 5056759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3292823
• LogD (pH = 7.4): 4.36836
• Log P: 4.3688836
• Molar Refractivity: 95.016 cm^3
• Polarizability: 38.45588 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.503

Product Information

• Purity: 95%