[(diphenylphosphoroso)(4-methoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(4-methoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

• ChemBase ID: 80839
• Molecular Formular: C50H58N4O4P2
• Molecular Mass: 840.967442
• Monoisotopic Mass: 840.39332962
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)NCCCN1CCN(CC1)CCCNC(c1ccc(cc1)OC)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C50H58N4O4P2/c1-57-43-29-25-41(26-30-43)49(59(55,45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-33-15-35-53-37-39-54(40-38-53)36-16-34-52-50(42-27-31-44(58-2)32-28-42)60(56,47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-14,17-32,49-52H,15-16,33-40H2,1-2H3
• InChIKey: GFXZFTHULBPRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diphenylphosphoroso)(4-methoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(4-methoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine
• IUPAC Traditional name: [(diphenylphosphoroso)(4-methoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(4-methoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine
• Synonyms: N1-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-3-[4-(3-{[(diphenylphosphoryl)(4-methoxyphenyl)methyl]amino}propyl)piperazino]propan-1-amine

Database IDs

• MDL Number: MFCD00118302
• PubChem SID: 162067958
• PubChem CID: 2776647

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.0086243
• LogD (pH = 7.4): 6.7701693
• Log P: 8.8486
• Molar Refractivity: 245.6698 cm^3
• Polarizability: 97.69944 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false