(1Z,6Z,12Z)-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),19-decaen-22-ylium bromide

• ChemBase编号: 208690
• 分子式: C32H38BrCoN4
• 平均质量: 617.50812
• 单一同位素质量: 616.16117924
• SMILES: n12c3C=C4N=C(C(=C4CC)C)CC4N(C(=CC5=NC(=Cc1c(c3C)CC)C(=C5CC)C)C(=C4CC)C)[Co+]2.[Br-]
• Canonical SMILES: CCC1=C(C)C2=NC1=Cc1n3[Co+]N4C(C2)C(=C(C4=CC2=NC(=Cc3c(c1C)CC)C(=C2CC)C)C)CC.[Br-]
• InChI: InChI=1S/C32H38N4.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;;/h13-15,32H,9-12,16H2,1-8H3;1H;/q-2;;+3/p-1/b26-13-,28-15-,30-14-
• InChIKey: PRZAXGMMOYESCQ-MRVPXYKHSA-M

名称和登记号

名称

• IUPAC标准名: (1Z,6Z,12Z)-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),19-decaen-22-ylium bromide
• IUPAC传统名: (1Z,6Z,12Z)-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),19-decaen-22-ylium bromide

登记号

• PubChem SID: 164264600
• PubChem CID: 52994061

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6894724
• LogD (pH = 7.4): 5.529711
• Log P: 5.6371
• 摩尔折射率: 157.912 cm^3
• 极化性: 60.133904 Å^3
• 极化表面积: 32.89 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