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

• ChemBase ID: 83767
• Molecular Formular: C37H26NOP
• Molecular Mass: 531.582201
• Monoisotopic Mass: 531.17520109
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=C(c2ccccc2)C(=O)c2c3c1cccc3ccc2
• Canonical SMILES: O=C1C(=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2c3c1cccc3ccc2)c1ccccc1
• InChI: InChI=1S/C37H26NOP/c39-37-33-26-14-18-27-17-13-25-32(34(27)33)36(35(37)28-15-5-1-6-16-28)38-40(29-19-7-2-8-20-29,30-21-9-3-10-22-30)31-23-11-4-12-24-31/h1-26H
• InChIKey: BAZXHTQUMOXTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179938
• PubChem SID: 162070884
• PubChem CID: 2780900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.543586
• LogD (pH = 7.4): 8.609591
• Log P: 8.6105
• Molar Refractivity: 165.3719 cm^3
• Polarizability: 65.06549 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false