9-(4-methoxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11(16),12,14-tetraene

• ChemBase ID: 183660
• Molecular Formular: C28H28N2O
• Molecular Mass: 408.53472
• Monoisotopic Mass: 408.22016353
• SMILES: N12C3(Nc4c2cccc4)C(C(C=C1c1ccc(cc1)OC)c1ccccc1)CCCC3
• Canonical SMILES: COc1ccc(cc1)C1=CC(c2ccccc2)C2C3(N1c1ccccc1N3)CCCC2
• InChI: InChI=1S/C28H28N2O/c1-31-22-16-14-21(15-17-22)27-19-23(20-9-3-2-4-10-20)24-11-7-8-18-28(24)29-25-12-5-6-13-26(25)30(27)28/h2-6,9-10,12-17,19,23-24,29H,7-8,11,18H2,1H3
• InChIKey: VCIWUKDDAJEZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11(16),12,14-tetraene
• IUPAC Traditional name: 9-(4-methoxyphenyl)-7-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11(16),12,14-tetraene

Database IDs

• PubChem SID: 164239570
• PubChem CID: 3839815

CALCULATED PROPERTIES

• Acid pKa: 14.225095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.390051
• LogD (pH = 7.4): 6.39032
• Log P: 6.390323
• Molar Refractivity: 129.2902 cm^3
• Polarizability: 48.58867 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds