2,6-diethyl-4-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95449
• 分子式: C23H23BF7N
• 平均质量: 457.2352424
• 单一同位素质量: 457.18117768
• SMILES: [n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1cc(ccc1)C(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1cccc(c1)C(F)(F)F)CC)c1ccccc1
• InChI: InChI=1S/C23H23F3N.BF4/c1-3-21-14-19(18-10-6-5-7-11-18)15-22(4-2)27(21)16-17-9-8-12-20(13-17)23(24,25)26;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1
• InChIKey: RIOIINVRPHHAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diethyl-4-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 2,6-diethyl-4-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium tetrafluoroborate
• 别名: 2,6-diethyl-4-phenyl-1-[3-(trifluoromethyl)benzyl]pyridinium tetrafluoroborate

登记号

• MDL号: MFCD00204352
• PubChem SID: 162082098
• PubChem CID: 2779803

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.7938656
• LogD (pH = 7.4): 1.7938656
• Log P: 1.7938656
• 摩尔折射率: 104.7148 cm^3
• 极化性: 40.055862 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true