(1Z,6Z,12Z,17Z)-5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[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: 181461
• 分子式: C52H60N4Zn
• 平均质量: 806.4396
• 单一同位素质量: 804.41093994
• SMILES: n12c3C(=C4N=C(C=c5n(c(=C(C6=NC(=Cc1c(c3C)CCCC)C(=C6C)CCCC)c1ccccc1)c(c5CCCC)C)[Zn]2)C(=C4C)CCCC)c1ccccc1
• Canonical SMILES: CCCCC1=C(C)C2=C(c3ccccc3)c3c(C)c(c4n3[Zn]n3c(=CC1=N2)c(CCCC)c(c3=C(c1ccccc1)C1=NC(=C4)C(=C1C)CCCC)C)CCCC
• InChI: InChI=1S/C52H60N4.Zn/c1-9-13-27-39-33(5)49-47(37-23-19-17-20-24-37)50-35(7)41(29-15-11-3)45(55-50)32-46-42(30-16-12-4)36(8)52(56-46)48(38-25-21-18-22-26-38)51-34(6)40(28-14-10-2)44(54-51)31-43(39)53-49;/h17-26,31-32H,9-16,27-30H2,1-8H3;/q-2;+2/b43-31-,44-31-,45-32-,46-32-,49-47-,50-47-,51-48-,52-48-
• InChIKey: AIJFSKNBPPCHQK-VEDQQJGDSA-N

名称和登记号

名称

• IUPAC标准名: (1Z,6Z,12Z,17Z)-5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[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)-5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[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: 164237371
• PubChem CID: 3659795

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 15.477758
• LogD (pH = 7.4): 15.478786
• Log P: 15.4788
• 摩尔折射率: 239.492 cm^3
• 极化性: 101.85347 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds