(1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

• ChemBase编号: 189119
• 分子式: C48H36CoN4O4
• 平均质量: 791.75704
• 单一同位素质量: 791.20685065
• SMILES: n12[Co]n3c4=C(C5=NC(=C(c2ccc1C(=C1N=C(C(=c3cc4)c2ccc(cc2)OC)C=C1)c1ccc(cc1)OC)c1ccc(cc1)OC)C=C5)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Co]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
• InChIKey: QBCIMRXPMLWVML-NHZJRHMYSA-N

名称和登记号

名称

• IUPAC标准名: (1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• IUPAC传统名: (1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

登记号

• PubChem SID: 164245029
• PubChem CID: 4009493

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 9.69216
• LogD (pH = 7.4): 9.693582
• Log P: 9.6936
• 摩尔折射率: 220.0756 cm^3
• 极化性: 97.4153 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds