11-methyl-13-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 251036
• Molecular Formular: C20H15N3
• Molecular Mass: 297.3532
• Monoisotopic Mass: 297.1265975
• SMILES: c12n(c(cc(c1C#N)C)c1ccc(cc1)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(cc1)C
• InChI: InChI=1S/C20H15N3/c1-13-7-9-15(10-8-13)19-11-14(2)16(12-21)20-22-17-5-3-4-6-18(17)23(19)20/h3-11H,1-2H3
• InChIKey: OYNSJELQTIXCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-13-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 11-methyl-13-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 3-methyl-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD05264065
• PubChem SID: 164306946
• PubChem CID: 3343971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.573492
• LogD (pH = 7.4): 4.6139007
• Log P: 4.6144433
• Molar Refractivity: 92.7098 cm^3
• Polarizability: 37.276054 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.558

Product Information

• Purity: 95%