(8S)-2-phenyl-6-[(E)-(2-phenylethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199239
• Molecular Formular: C28H24N4O2
• Molecular Mass: 448.51576
• Monoisotopic Mass: 448.18992603
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/Cc1ccccc1
• Canonical SMILES: O=C1N(/N=C/Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c33-25-18-31(29-16-15-19-9-3-1-4-10-19)28(34)24-17-22-21-13-7-8-14-23(21)30-26(22)27(32(24)25)20-11-5-2-6-12-20/h1-14,16,24,27,30H,15,17-18H2/b29-16+/t24-,27?/m0/s1
• InChIKey: SFFBZQJOKBUFFV-ZVSODWDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-[(E)-(2-phenylethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-phenyl-6-[(E)-(2-phenylethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255149
• PubChem CID: 16399364

CALCULATED PROPERTIES

• Acid pKa: 15.076484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6982117
• LogD (pH = 7.4): 3.698308
• Log P: 3.6983092
• Molar Refractivity: 130.3153 cm^3
• Polarizability: 51.153778 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds