9-(4-hydroxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one

• ChemBase ID: 183192
• Molecular Formular: C27H24N2O2
• Molecular Mass: 408.49166
• Monoisotopic Mass: 408.18377802
• SMILES: N12C3(N=C4C1=CC(=O)C=C4)C(C(C=C2c1ccc(cc1)O)c1ccccc1)CCCC3
• Canonical SMILES: O=C1C=CC2=NC34N(C2=C1)C(=CC(C4CCCC3)c1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C27H24N2O2/c30-20-11-9-19(10-12-20)25-17-22(18-6-2-1-3-7-18)23-8-4-5-15-27(23)28-24-14-13-21(31)16-26(24)29(25)27/h1-3,6-7,9-14,16-17,22-23,30H,4-5,8,15H2
• InChIKey: SNOJHUGTPWMMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-hydroxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11,14,16-tetraen-13-one
• IUPAC Traditional name: 9-(4-hydroxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11,14,16-tetraen-13-one

Database IDs

• PubChem SID: 164239102
• PubChem CID: 3730502

CALCULATED PROPERTIES

• Acid pKa: 9.100939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1004014
• LogD (pH = 7.4): 5.590009
• Log P: 5.6106024
• Molar Refractivity: 125.8043 cm^3
• Polarizability: 46.53296 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds