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

• ChemBase ID: 82032
• 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)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1C1=NOC2C1C1CC2C(C1P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32ClNO3P2/c39-33-24-14-13-23-30(33)35-34-31-25-32(36(34)43-40-35)38(45(42,28-19-9-3-10-20-28)29-21-11-4-12-22-29)37(31)44(41,26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-24,31-32,34,36-38H,25H2
• InChIKey: YMVIZMMZCSLVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoroso)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene
• IUPAC Traditional name: 5-(2-chlorophenyl)-8,9-bis(diphenylphosphoroso)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene
• Synonyms: 5-(2-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: MFCD06796355
• PubChem SID: 162069151
• PubChem CID: 2778030

CALCULATED PROPERTIES

• Acid pKa: 19.456942
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.457454
• LogD (pH = 7.4): 8.46135
• Log P: 8.4614
• Molar Refractivity: 179.718 cm^3
• Polarizability: 71.36932 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false