10,13-diphenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190606
• Molecular Formular: C25H19N3O2
• Molecular Mass: 393.43726
• Monoisotopic Mass: 393.14772686
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)C2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H19N3O2/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2
• InChIKey: NSQNBXBJKYAZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-diphenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: 10,13-diphenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164246516
• PubChem CID: 3593718

CALCULATED PROPERTIES

• Acid pKa: 12.9271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4344115
• LogD (pH = 7.4): 4.43441
• Log P: 4.4344115
• Molar Refractivity: 113.5314 cm^3
• Polarizability: 44.885864 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds