2,4,6-triphenyl-1-(pyridin-3-ylmethyl)pyridin-1-ium perchlorate

• ChemBase编号: 85489
• 分子式: C29H23ClN2O4
• 平均质量: 498.95692
• 单一同位素质量: 498.13463491
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)Cc1cccnc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: c1ccc(cc1)c1cc(cc([n+]1Cc1cccnc1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C29H23N2.ClHO4/c1-4-12-24(13-5-1)27-19-28(25-14-6-2-7-15-25)31(22-23-11-10-18-30-21-23)29(20-27)26-16-8-3-9-17-26;2-1(3,4)5/h1-21H,22H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: JVSIMVLJJFXNMF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2,4,6-triphenyl-1-(pyridin-3-ylmethyl)pyridin-1-ium perchlorate
• IUPAC传统名: 2,4,6-triphenyl-1-(pyridin-3-ylmethyl)pyridin-1-ium perchlorate ion
• 别名: 2,4,6-triphenyl-1-(3-pyridylmethyl)pyridinium perchlorate

登记号

• MDL号: MFCD00832641
• PubChem SID: 162072605
• PubChem CID: 12474436

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0478961
• LogD (pH = 7.4): 2.0999675
• Log P: 2.1006842
• 摩尔折射率: 127.6758 cm^3
• 极化性: 53.48188 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true