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

• ChemBase ID: 82031
• Molecular Formular: C38H32ClNO3P2
• Molecular Mass: 648.066102
• Monoisotopic Mass: 647.15459483
• SMILES: N1=C(C2C(C3C(C(C2C3)P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)O1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1=NOC2C1C1CC2C(C1P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32ClNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2
• InChIKey: TVEXPMZTLXPLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06796354
• PubChem SID: 162069150
• PubChem CID: 2778029

CALCULATED PROPERTIES

• Acid pKa: 19.456964
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.452204
• LogD (pH = 7.4): 8.461283
• Log P: 8.4614
• Molar Refractivity: 179.718 cm^3
• Polarizability: 71.35885 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false