1-benzyl-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95446
• 分子式: C22H24BF4N
• 平均质量: 389.2372728
• 单一同位素质量: 389.19379305
• SMILES: [n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccccc1)CC)c1ccccc1
• InChI: InChI=1S/C22H24N.BF4/c1-3-21-15-20(19-13-9-6-10-14-19)16-22(4-2)23(21)17-18-11-7-5-8-12-18;2-1(3,4)5/h5-16H,3-4,17H2,1-2H3;/q+1;-1
• InChIKey: ZMUUTPXNFZPPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-benzyl-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
• 别名: 1-benzyl-2,6-diethyl-4-phenylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD00663565
• PubChem SID: 162082095
• PubChem CID: 2779796

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.9160171
• LogD (pH = 7.4): 0.9160171
• Log P: 0.9160171
• 摩尔折射率: 98.7411 cm^3
• 极化性: 39.39721 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