(1Z,6Z,12Z,17Z)-4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-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-undecaen-22-ylium bromide

• ChemBase编号: 186905
• 分子式: C32H36BrCoN4
• 平均质量: 615.49224
• 单一同位素质量: 614.14552917
• SMILES: n12c3C=C4N=C(C=c5n(c(=CC6=NC(=Cc1c(c3C)CC)C(=C6CC)C)c(c5CC)C)[Co+]2)C(=C4CC)C.[Br-]
• Canonical SMILES: CCC1=C(C)C2=Cc3n4[Co+]n5c(=CC1=N2)c(C)c(c5=CC1=NC(=Cc4c(c3CC)C)C(=C1C)CC)CC.[Br-]
• InChI: InChI=1S/C32H36N4.BrH.Co/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;1H;/q-2;;+3/p-1/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
• InChIKey: DQQXZZKCKMJBIZ-SEUKLDDDSA-M

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-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-undecaen-22-ylium bromide
• IUPAC传统名: (1Z,6Z,12Z,17Z)-4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-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-undecaen-22-ylium bromide

登记号

• PubChem SID: 164242815
• PubChem CID: 52993492

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.288409
• LogD (pH = 7.4): 9.289585
• Log P: 9.2896
• 摩尔折射率: 152.4116 cm^3
• 极化性: 64.73698 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

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds