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

• ChemBase ID: 188350
• Molecular Formular: C25H19N3OS
• Molecular Mass: 409.50286
• Monoisotopic Mass: 409.12488324
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccccc1)c1ccccc1
• Canonical SMILES: S=C1N(c2ccccc2)C(=O)C2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H19N3OS/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: LXOZEAWFTNVFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244260
• PubChem CID: 2947672

CALCULATED PROPERTIES

• Acid pKa: 13.246713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3242807
• LogD (pH = 7.4): 5.3242803
• Log P: 5.3242807
• Molar Refractivity: 121.5223 cm^3
• Polarizability: 48.322693 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds