12-phenyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 213297
• Molecular Formular: C24H18N2O
• Molecular Mass: 350.41252
• Monoisotopic Mass: 350.14191321
• SMILES: N12C(c3c(C(C2)c2ccccc2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CC(c1ccccc1)c1c2[nH]c2c1cccc2
• InChI: InChI=1S/C24H18N2O/c27-24-17-11-5-4-10-16(17)23-22-21(18-12-6-7-13-20(18)25-22)19(14-26(23)24)15-8-2-1-3-9-15/h1-13,19,23,25H,14H2
• InChIKey: ZJWNQSNCOZVELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164269207
• PubChem CID: 4966986

CALCULATED PROPERTIES

• Acid pKa: 14.040933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.364134
• LogD (pH = 7.4): 4.364134
• Log P: 4.3641343
• Molar Refractivity: 106.6074 cm^3
• Polarizability: 41.684406 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds