4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzene-1-sulfonic acid

• ChemBase编号: 130463
• 分子式: C44H30N4O12S4
• 平均质量: 934.9886
• 单一同位素质量: 934.07430642
• SMILES: c1cc(ccc1/C/1=c/2\cc/c(=C(/c3ccc([nH]3)/C(=C\3/C=CC(=N3)/C(=C\3/C=CC1=N3)/c1ccc(cc1)S(=O)(=O)O)/c1ccc(cc1)S(=O)(=O)O)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/c3[nH]c(/C(=C/4\N=C1C=C4)/c1ccc(cc1)S(=O)(=O)O)cc3)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)/c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: YAVMDSYMZGJNES-LWQDQPMZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzene-1-sulfonic acid
• IUPAC传统名: 4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzenesulfonic acid
• 别名: Tetraphenylporphine sulfonate

登记号

• PubChem SID: 162224742
• PubChem CID: 49561
• 维基百科标题: Tetraphenylporphine_sulfonate

理论计算性质

• Acid pKa: -1.6782366
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -1.6507255
• LogD (pH = 7.4): -1.5623059
• Log P: -2.216941
• 摩尔折射率: 235.4914 cm^3
• 极化性: 102.918564 Å^3
• 极化表面积: 274.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false