6-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-2,3-dihydropyridazin-3-one

• ChemBase ID: 84951
• Molecular Formular: C28H22N3OP
• Molecular Mass: 447.467541
• Monoisotopic Mass: 447.15004897
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(=O)[nH]nc1c1ccccc1
• Canonical SMILES: O=c1[nH]nc(c(c1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H22N3OP/c32-27-21-26(28(30-29-27)22-13-5-1-6-14-22)31-33(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H,29,32)
• InChIKey: BFSFCXWSLZLLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-2H-pyridazin-3-one
• Synonyms: 6-phenyl-5-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00220275
• PubChem SID: 162072067
• PubChem CID: 2784943

CALCULATED PROPERTIES

• Acid pKa: 10.191328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5269127
• LogD (pH = 7.4): 6.531186
• Log P: 6.5319
• Molar Refractivity: 134.4291 cm^3
• Polarizability: 51.356556 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false