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

• ChemBase ID: 83766
• Molecular Formular: C36H25N2OP
• Molecular Mass: 532.570261
• Monoisotopic Mass: 532.17045006
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=C(c2ncccc2)C(=O)c2c3c1cccc3ccc2
• Canonical SMILES: O=C1C(=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2c3c1cccc3ccc2)c1ccccn1
• InChI: InChI=1S/C36H25N2OP/c39-36-31-23-13-15-26-14-12-22-30(33(26)31)35(34(36)32-24-10-11-25-37-32)38-40(27-16-4-1-5-17-27,28-18-6-2-7-19-28)29-20-8-3-9-21-29/h1-25H
• InChIKey: KGKYLEVXBOCTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179936
• PubChem SID: 162070883
• PubChem CID: 2780898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6724033
• LogD (pH = 7.4): 7.6973724
• Log P: 7.6977
• Molar Refractivity: 162.843 cm^3
• Polarizability: 64.11749 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false