8,9-bis(diphenylphosphoroso)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene

• ChemBase ID: 79808
• Molecular Formular: C38H33NO3P2
• Molecular Mass: 613.621042
• Monoisotopic Mass: 613.19356718
• SMILES: N1=C(C2C(C3C(C(C2C3)P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)O1)c1ccccc1
• Canonical SMILES: O=P(C1C2CC(C1P(=O)(c1ccccc1)c1ccccc1)C1C2C(=NO1)c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H33NO3P2/c40-43(28-18-8-2-9-19-28,29-20-10-3-11-21-29)37-32-26-33(36-34(32)35(39-42-36)27-16-6-1-7-17-27)38(37)44(41,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-34,36-38H,26H2
• InChIKey: PCPWWUPRFBJKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-bis(diphenylphosphoroso)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene
• IUPAC Traditional name: 8,9-bis(diphenylphosphoroso)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene
• Synonyms: 8-(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-en-9-yl(diphenyl)phosphine oxide

Database IDs

• MDL Number: MFCD06796343
• PubChem SID: 162044571
• PubChem CID: 2775484

CALCULATED PROPERTIES

• Acid pKa: 19.456964
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.9264493
• LogD (pH = 7.4): 7.9431825
• Log P: 7.9434
• Molar Refractivity: 174.9132 cm^3
• Polarizability: 69.51975 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false