3-cyano-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase ID: 80149
• Molecular Formular: C21H15BrN2O
• Molecular Mass: 391.2606
• Monoisotopic Mass: 390.03677511
• SMILES: [n+]1(cccc(c1)C#N)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
• Canonical SMILES: N#Cc1ccc[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
• InChI: InChI=1S/C21H15N2O.BrH/c22-12-15-4-3-9-23(13-15)14-21(24)17-7-8-20-18(11-17)10-16-5-1-2-6-19(16)20;/h1-9,11,13H,10,14H2;1H/q+1;/p-1
• InChIKey: VTJMDFRJVFRLKK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 3-cyano-1-[2-(9H-fluoren-2-yl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 3-cyano-1-[2-(9H-2-fluorenyl)-2-oxoethyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00829210
• PubChem SID: 162067269
• PubChem CID: 2775859

CALCULATED PROPERTIES

• Acid pKa: 14.893888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.33370286
• LogD (pH = 7.4): -0.33370286
• Log P: -0.33370286
• Molar Refractivity: 94.4952 cm^3
• Polarizability: 36.868176 Å^3
• Polar Surface Area: 44.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true