5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase编号: 187103
• 分子式: C52H62N4
• 平均质量: 743.07548
• 单一同位素质量: 742.497448
• SMILES: C\1/2=C(\c3[nH]c(/C=C/4\N=C(/C(=c/5\[nH]/c(=C\C(=N1)C(=C2C)CCCC)/c(c5C)CCCC)/c1ccccc1)C(=C4CCCC)C)c(c3C)CCCC)/c1ccccc1
• Canonical SMILES: CCCCC1=C(C)/C/2=C(\c3ccccc3)/c3[nH]c(c(c3C)CCCC)/C=C/3\N=C(/C(=c/4\[nH]/c(=C\C1=N2)/c(CCCC)c4C)/c1ccccc1)C(=C3CCCC)C
• InChI: InChI=1S/C52H62N4/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/h17-26,31-32,53,56H,9-16,27-30H2,1-8H3/b43-31-,44-31-,45-32-,46-32-,49-47-,50-47-,51-48-,52-48-
• InChIKey: LISBPYQZNDUKFF-GTXOXKCVSA-N

名称和登记号

名称

• IUPAC标准名: 5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC传统名: 5,9,15,19-tetrabutyl-4,10,14,20-tetramethyl-2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

登记号

• PubChem SID: 164243013
• PubChem CID: 3659796

理论计算性质

• Acid pKa: 16.360512
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 17.305357
• LogD (pH = 7.4): 17.367897
• Log P: 17.368725
• 摩尔折射率: 238.2706 cm^3
• 极化性: 99.64668 Å^3
• 极化表面积: 57.36 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