2-chloro-3-nitro-N-(triphenyl-$l^{5}-phosphanylidene)quinolin-4-amine

• ChemBase ID: 79816
• Molecular Formular: C27H19ClN3O2P
• Molecular Mass: 483.885421
• Monoisotopic Mass: 483.09034117
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1c2c(nc(c1[N+](=O)[O-])Cl)cccc2
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc2c(c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2
• InChI: InChI=1S/C27H19ClN3O2P/c28-27-26(31(32)33)25(23-18-10-11-19-24(23)29-27)30-34(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
• InChIKey: IBMWPENGWKZCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitro-N-(triphenyl-$l^{5}-phosphanylidene)quinolin-4-amine
• IUPAC Traditional name: 2-chloro-3-nitro-N-(triphenyl-$l^{5}-phosphanylidene)quinolin-4-amine
• Synonyms: N4-(1,1,1-triphenyl-lambda~5~-phosphanylidene)-2-chloro-3-nitroquinolin-4-amine

Database IDs

• MDL Number: MFCD00205622
• PubChem SID: 162044579
• PubChem CID: 2775494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.2126
• LogD (pH = 7.4): 8.2126
• Log P: 8.2126
• Molar Refractivity: 138.9235 cm^3
• Polarizability: 53.43438 Å^3
• Polar Surface Area: 71.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false