1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95445
• 分子式: C22H23BClF4N
• 平均质量: 423.6823328
• 单一同位素质量: 423.1548207
• SMILES: [n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccc(cc1)Cl.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccc(cc1)Cl)CC)c1ccccc1
• InChI: InChI=1S/C22H23ClN.BF4/c1-3-21-14-19(18-8-6-5-7-9-18)15-22(4-2)24(21)16-17-10-12-20(23)13-11-17;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1
• InChIKey: DJPVYRNYTSTNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
• 别名: 1-(4-chlorobenzyl)-2,6-diethyl-4-phenylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD00663568
• PubChem SID: 162082094
• PubChem CID: 2779794

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.5200619
• LogD (pH = 7.4): 1.5200619
• Log P: 1.5200619
• 摩尔折射率: 103.5459 cm^3
• 极化性: 41.14538 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