13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium (dihydroxychlorosyl)olate

• ChemBase编号: 87066
• 分子式: C27H22Cl2O5
• 平均质量: 497.36658
• 单一同位素质量: 496.08442916
• SMILES: [o+]1c2c(c(c3ccc(cc3)Cl)c3c1c1ccccc1CC3)CCc1c2cccc1.[Cl](=O)([O-])(O)O
• Canonical SMILES: [O-][Cl](=O)(O)O.Clc1ccc(cc1)c1c2CCc3c(c2[o+]c2c1CCc1c2cccc1)cccc3
• InChI: InChI=1S/C27H20ClO.ClH3O4/c28-20-13-9-19(10-14-20)25-23-15-11-17-5-1-3-7-21(17)26(23)29-27-22-8-4-2-6-18(22)12-16-24(25)27;2-1(3,4)5/h1-10,13-14H,11-12,15-16H2;(H3,2,3,4,5)/q+1;/p-1
• InChIKey: BYQZQLWSOPWWMC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium (dihydroxychlorosyl)olate
• IUPAC传统名: 13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium dihydroxychlorosylolate
• 别名: 7-(4-chlorophenyl)-5H,6H,8H,9H-dibenzo[c,h]xanthenium dihydroxy(oxo)-lambda~5~-cloranolate

登记号

• MDL号: MFCD00179827
• PubChem SID: 162074182
• PubChem CID: 2801594

理论计算性质

• 摩尔折射率: 138.3046 cm^3
• 极化性: 49.406975 Å^3
• 极化表面积: 13.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.0887
• LogD (pH = 7.4): 8.0887
• Log P: 8.0887