6-(quinolin-6-yl)quinoline

• ChemBase ID: 113233
• Molecular Formular: C18H12N2
• Molecular Mass: 256.30128
• Monoisotopic Mass: 256.10004839
• SMILES: c1(c2cc3c(nccc3)cc2)cc2c(nccc2)cc1
• Canonical SMILES: c1cnc2c(c1)cc(cc2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H12N2/c1-3-15-11-13(5-7-17(15)19-9-1)14-6-8-18-16(12-14)4-2-10-20-18/h1-12H
• InChIKey: CCKFFRXAFQLLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(quinolin-6-yl)quinoline
• IUPAC Traditional name: 6-(quinolin-6-yl)quinoline
• Synonyms: 6,6'-Biquinoline

Database IDs

• CAS Number: 612-79-3
• MDL Number: MFCD00428973
• PubChem SID: 162098540
• PubChem CID: 620711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8675077
• LogD (pH = 7.4): 3.934882
• Log P: 3.9357805
• Molar Refractivity: 79.0368 cm^3
• Polarizability: 34.90647 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.344

Product Information

• Purity: 95+%