2-{4-[(E)-2-(4-methoxyphenyl)ethenyl]-10H-pyrido[2,3-b]carbazol-2-yl}quinoline

• ChemBase ID: 188208
• Molecular Formular: C33H23N3O
• Molecular Mass: 477.55522
• Monoisotopic Mass: 477.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc1c(nc(c3nc4c(cc3)cccc4)cc1/C=C/c1ccc(cc1)OC)c2
• Canonical SMILES: COc1ccc(cc1)/C=C/c1cc(nc2c1cc1c(c2)[nH]c2c1cccc2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C33H23N3O/c1-37-24-15-11-21(12-16-24)10-13-23-18-33(30-17-14-22-6-2-4-8-28(22)34-30)36-31-20-32-27(19-26(23)31)25-7-3-5-9-29(25)35-32/h2-20,35H,1H3/b13-10+
• InChIKey: QKLPCFGDTUDPHT-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(E)-2-(4-methoxyphenyl)ethenyl]-10H-pyrido[2,3-b]carbazol-2-yl}quinoline
• IUPAC Traditional name: 2-{4-[(E)-2-(4-methoxyphenyl)ethenyl]-10H-pyrido[2,3-b]carbazol-2-yl}quinoline

Database IDs

• PubChem SID: 164244118
• PubChem CID: 45490442

CALCULATED PROPERTIES

• Acid pKa: 14.5894785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.006966
• LogD (pH = 7.4): 8.007287
• Log P: 8.007291
• Molar Refractivity: 147.625 cm^3
• Polarizability: 63.51279 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds