1-benzyl-2-methyl-4,6-diphenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95440
• 分子式: C25H22BF4N
• 平均质量: 423.2534928
• 单一同位素质量: 423.17814299
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)C)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(cc([n+]1Cc1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N.BF4/c1-20-17-24(22-13-7-3-8-14-22)18-25(23-15-9-4-10-16-23)26(20)19-21-11-5-2-6-12-21;2-1(3,4)5/h2-18H,19H2,1H3;/q+1;-1
• InChIKey: WDCKXINYRHIKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-4,6-diphenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-benzyl-2-methyl-4,6-diphenylpyridin-1-ium tetrafluoroborate
• 别名: 1-benzyl-2-methyl-4,6-diphenylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD00204344
• PubChem SID: 162082089
• PubChem CID: 2779783

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.416651
• LogD (pH = 7.4): 1.416651
• Log P: 1.416651
• 摩尔折射率: 109.66 cm^3
• 极化性: 45.083 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true