1-[(4-chlorophenyl)methyl]-4-methyl-2,6-diphenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 95448
• Molecular Formular: C25H21BClF4N
• Molecular Mass: 457.6985528
• Monoisotopic Mass: 457.13917064
• SMILES: [n+]1(c(cc(cc1c1ccccc1)C)c1ccccc1)Cc1ccc(cc1)Cl.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(c2ccccc2)[n+](c(c1)c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H21ClN.BF4/c1-19-16-24(21-8-4-2-5-9-21)27(18-20-12-14-23(26)15-13-20)25(17-19)22-10-6-3-7-11-22;2-1(3,4)5/h2-17H,18H2,1H3;/q+1;-1
• InChIKey: KFLPDSVEHKSRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-methyl-2,6-diphenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate
• Synonyms: 1-(4-chlorobenzyl)-4-methyl-2,6-diphenylpyridinium tetrafluoroborate

Database IDs

• MDL Number: MFCD00204350
• PubChem SID: 162082097
• PubChem CID: 2779800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.788597
• LogD (pH = 7.4): 2.788597
• Log P: 2.788597
• Molar Refractivity: 114.5425 cm^3
• Polarizability: 46.798344 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true