2,4-diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2$l^{5}-triazaphosphinin-2-one

• ChemBase ID: 80131
• Molecular Formular: C15H11Cl3N3OP
• Molecular Mass: 386.600101
• Monoisotopic Mass: 384.97053166
• SMILES: P1(=O)(c2ccccc2)N=C(c2ccccc2)N=C(N1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C1=NC(=NP(=O)(N1)c1ccccc1)c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C15H11Cl3N3OP/c16-15(17,18)14-19-13(11-7-3-1-4-8-11)20-23(22,21-14)12-9-5-2-6-10-12/h1-10H,(H,19,20,21,22)
• InChIKey: YTGCAMBCULODCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2$l^{5}-triazaphosphinin-2-one
• IUPAC Traditional name: 2,4-diphenyl-6-(trichloromethyl)-1H-1,3,5,2$l^{5}-triazaphosphinin-2-one
• Synonyms: 2,4-Diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2lambda~5~-triazaphosphinin-2-one

Database IDs

• MDL Number: MFCD00549223
• PubChem SID: 162067251
• PubChem CID: 2332499

CALCULATED PROPERTIES

• Acid pKa: 9.242671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.713127
• LogD (pH = 7.4): 4.7074547
• Log P: 4.7132
• Molar Refractivity: 94.6483 cm^3
• Polarizability: 36.14792 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true