3-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H-inden-1-one

• ChemBase ID: 83863
• Molecular Formular: C27H20NOP
• Molecular Mass: 405.427561
• Monoisotopic Mass: 405.1282509
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=CC(=O)c2ccccc12
• Canonical SMILES: O=C1C=C(c2c1cccc2)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H20NOP/c29-27-20-26(24-18-10-11-19-25(24)27)28-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H
• InChIKey: BMLASUAECQVNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H-inden-1-one
• IUPAC Traditional name: 3-[(triphenyl-$l^{5}-phosphanylidene)amino]inden-1-one
• Synonyms: 3-[(1,1,1-Triphenyl-lambda~5~-phosphanylidene)amino]-1H-inden-1-one

Database IDs

• MDL Number: MFCD00203571
• PubChem SID: 162070980
• PubChem CID: 44118988

CALCULATED PROPERTIES

• Acid pKa: 14.437629
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6284747
• LogD (pH = 7.4): 5.696165
• Log P: 5.6971
• Molar Refractivity: 124.4696 cm^3
• Polarizability: 47.74892 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant