4-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]-1-{[(7R,14S)-14-hydroxy-2,7,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]methyl}-2,6-diphenylpyridin-1-ium perchlorate

• ChemBase编号: 211231
• 分子式: C59H64ClN3O5
• 平均质量: 930.60956
• 单一同位素质量: 929.45344984
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccc(N2N=C(CC2c2ccccc2)c2ccccc2)cc1)c1ccccc1)C[C@]1(C2(C(C3C(C4([C@](CC3)(C)CCCC4)C)CC2)CC1)C)O.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: O[C@]1(CCC2C1(C)CCC1C2CC[C@@]2(C1(C)CCCC2)C)C[n+]1c(cc(cc1c1ccccc1)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C59H64N3O.ClHO4/c1-56-33-16-17-34-57(56,2)50-31-36-58(3)51(49(50)30-35-56)32-37-59(58,63)41-61-53(44-20-10-5-11-21-44)38-47(39-54(61)45-22-12-6-13-23-45)42-26-28-48(29-27-42)62-55(46-24-14-7-15-25-46)40-52(60-62)43-18-8-4-9-19-43;2-1(3,4)5/h4-15,18-29,38-39,49-51,55,63H,16-17,30-37,40-41H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t49?,50?,51?,55?,56-,57?,58?,59-;/m1./s1
• InChIKey: IJNQUYCQKIRSPU-MRLQSLBVSA-M

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]-1-{[(7R,14S)-14-hydroxy-2,7,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]methyl}-2,6-diphenylpyridin-1-ium perchlorate
• IUPAC传统名: 4-[4-(3,5-diphenyl-4,5-dihydropyrazol-1-yl)phenyl]-1-{[(7R,14S)-14-hydroxy-2,7,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]methyl}-2,6-diphenylpyridin-1-ium perchlorate

登记号

• PubChem SID: 164267141
• PubChem CID: 44663210

理论计算性质

• 极化性: 105.06573 Å^3
• 极化表面积: 39.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.871766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 9.678659
• LogD (pH = 7.4): 9.678661
• Log P: 9.678659
• 摩尔折射率: 268.9464 cm^3

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Rare Derivatives of Natural Compounds