(1Z,6Z,12Z,17Z)-4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[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: 187355
• 分子式: C32H36CuN4
• 平均质量: 540.20104
• 单一同位素质量: 539.22359467
• SMILES: n12c3=CC4=NC(=Cc5n(c(C=C6N=C(C=c1c(c3C)CC)C(=C6CC)C)c(c5CC)C)[Cu]2)C(=C4CC)C
• Canonical SMILES: CCC1=C(C)C2=Cc3c(CC)c(c4n3[Cu]n3c(=CC1=N2)c(C)c(c3=CC1=NC(=C4)C(=C1C)CC)CC)C
• InChI: InChI=1S/C32H36N4.Cu/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25;/h13-16H,9-12H2,1-8H3;/q-2;+2/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
• InChIKey: JAHZKZGDJOYSJW-UGIVYKKHSA-N

名称和登记号

名称

• IUPAC标准名: (1Z,6Z,12Z,17Z)-4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[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)-4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[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: 164243265
• PubChem CID: 3764843

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.238116
• LogD (pH = 7.4): 9.239581
• Log P: 9.2396
• 摩尔折射率: 152.4116 cm^3
• 极化性: 64.86136 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 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