1-[(2,6-dichlorophenyl)methyl]-4-{1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-yl}pyridin-1-ium; bis(tetrafluoroboranuide)

• ChemBase编号: 95509
• 分子式: C24H18B2Cl4F8N2
• 平均质量: 649.8343456
• 单一同位素质量: 648.02824587
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)Cc1c(cccc1Cl)Cl)Cc1c(cccc1Cl)Cl.[B-](F)(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.F[B-](F)(F)F.Clc1cccc(c1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C24H18Cl4N2.2BF4/c25-21-3-1-4-22(26)19(21)15-29-11-7-17(8-12-29)18-9-13-30(14-10-18)16-20-23(27)5-2-6-24(20)28;2*2-1(3,4)5/h1-14H,15-16H2;;/q+2;2*-1
• InChIKey: LJFRFASSWXBAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichlorophenyl)methyl]-4-{1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-yl}pyridin-1-ium; bis(tetrafluoroboranuide)
• IUPAC传统名: 1-[(2,6-dichlorophenyl)methyl]-4-{1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-yl}pyridin-1-ium ditetrafluoroborate
• 别名: 4,4'-Bis(2,6-dichlorobenzylpyridinium) ditetrafluoroborate

登记号

• MDL号: MFCD01935119
• PubChem SID: 162082158
• PubChem CID: 2779884

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.83648545
• LogD (pH = 7.4): -0.83648545
• Log P: -0.83648545
• 摩尔折射率: 127.6356 cm^3
• 极化性: 50.153557 Å^3
• 极化表面积: 7.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false