3-(triphenyl-λ5-phosphanylidene)pyrrolidine-2,5-dione

• ChemBase ID: 112962
• Molecular Formular: C22H18NO2P
• Molecular Mass: 359.357581
• Monoisotopic Mass: 359.10751545
• SMILES: C1(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(=O)C1
• Canonical SMILES: O=C1NC(=O)CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H18NO2P/c24-21-16-20(22(25)23-21)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,23,24,25)
• InChIKey: GNAVAQXUNJPBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(triphenyl-λ^5-phosphanylidene)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(triphenyl-λ^5-phosphanylidene)pyrrolidine-2,5-dione
• Synonyms: 3-(triphenyl-$l^{5}-phosphanylidene)pyrrolidine- 2,5-dione

Database IDs

• PubChem SID: 162106891
• PubChem CID: 13611383

CALCULATED PROPERTIES

• Acid pKa: 9.790978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.924778
• LogD (pH = 7.4): 4.923051
• Log P: 4.9248
• Molar Refractivity: 103.2582 cm^3
• Polarizability: 40.376274 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%