5,9,15,19-tetrabutyl-2,12-bis(2-methoxyphenyl)-4,10,14,20-tetramethyl-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: 208127
• 分子式: C54H66N4O2
• 平均质量: 803.12744
• 单一同位素质量: 802.51857737
• SMILES: C\1(=C/2\N=C(/C=c/3\[nH]/c(=C(\C4=N/C(=C\c5[nH]c1c(c5CCCC)C)/C(=C4C)CCCC)/c1c(OC)cccc1)/c(c3CCCC)C)C(=C2C)CCCC)/c1c(OC)cccc1
• Canonical SMILES: CCCCC1=C(C)/C/2=C(\c3ccccc3OC)/c3[nH]c(c(c3C)CCCC)/C=C/3\N=C(/C(=c/4\[nH]/c(=C\C1=N2)/c(CCCC)c4C)/c1ccccc1OC)C(=C3CCCC)C
• InChI: InChI=1S/C54H66N4O2/c1-11-15-23-37-33(5)51-49(41-27-19-21-29-47(41)59-9)52-35(7)39(25-17-13-3)45(57-52)32-46-40(26-18-14-4)36(8)54(58-46)50(42-28-20-22-30-48(42)60-10)53-34(6)38(24-16-12-2)44(56-53)31-43(37)55-51/h19-22,27-32,55,58H,11-18,23-26H2,1-10H3/b43-31-,44-31-,45-32-,46-32-,51-49-,52-49-,53-50-,54-50-
• InChIKey: USMIBWVIXJOSMQ-RZRWQYDHSA-N

名称和登记号

名称

• IUPAC标准名: 5,9,15,19-tetrabutyl-2,12-bis(2-methoxyphenyl)-4,10,14,20-tetramethyl-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-2,12-bis(2-methoxyphenyl)-4,10,14,20-tetramethyl-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: 164264037
• PubChem CID: 3302060

理论计算性质

• Acid pKa: 16.045437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 16.984787
• LogD (pH = 7.4): 17.052496
• Log P: 17.053383
• 摩尔折射率: 251.197 cm^3
• 极化性: 104.50526 Å^3
• 极化表面积: 75.82 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