1-benzyl-2,4-diphenyl-6-(propan-2-yl)pyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95454
• 分子式: C27H26BF4N
• 平均质量: 451.3066528
• 单一同位素质量: 451.20944312
• SMILES: [n+]1(c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC(c1cc(cc([n+]1Cc1ccccc1)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C27H26N.BF4/c1-21(2)26-18-25(23-14-8-4-9-15-23)19-27(24-16-10-5-11-17-24)28(26)20-22-12-6-3-7-13-22;2-1(3,4)5/h3-19,21H,20H2,1-2H3;/q+1;-1
• InChIKey: OGFJWPFBNHJSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2,4-diphenyl-6-(propan-2-yl)pyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-benzyl-2-isopropyl-4,6-diphenylpyridin-1-ium tetrafluoroborate
• 别名: 1-benzyl-2-isopropyl-4,6-diphenylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD00204348
• PubChem SID: 162082103
• PubChem CID: 2779813

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6601732
• LogD (pH = 7.4): 2.6601732
• Log P: 2.6601732
• 摩尔折射率: 118.8614 cm^3
• 极化性: 48.76935 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true