2,6-diethyl-4-phenyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 95463
• Molecular Formular: C28H28BF4N
• Molecular Mass: 465.3332328
• Monoisotopic Mass: 465.22509318
• SMILES: [n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccc(cc1)c1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccc(cc1)c1ccccc1)CC)c1ccccc1
• InChI: InChI=1S/C28H28N.BF4/c1-3-27-19-26(24-13-9-6-10-14-24)20-28(4-2)29(27)21-22-15-17-25(18-16-22)23-11-7-5-8-12-23;2-1(3,4)5/h5-20H,3-4,21H2,1-2H3;/q+1;-1
• InChIKey: DQFSONCSWJKYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl-4-phenyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2,6-diethyl-4-phenyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium tetrafluoroborate
• Synonyms: N-(4-Biphenyl)-2,6-diethyl-4-phenylpyridinium fluoroborate

Database IDs

• MDL Number: MFCD00218935
• PubChem SID: 162082112
• PubChem CID: 2779828

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5632424
• LogD (pH = 7.4): 2.5632424
• Log P: 2.5632424
• Molar Refractivity: 123.8773 cm^3
• Polarizability: 50.512417 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true