3,4,5,9,10,11,12,20,21,22,26,27,28,29,35,36,37,38-Octadecazaheptacyclo[29.3.1.12,5.114,18.119,22.09,13.026,30]octatriaconta-1(35),2(38),3,10,12,14,16,18(37),19(36),20,27,29,31,33-tetradecaene | 1307317-51-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,4,5,9,10,11,12,20,21,22,26,27,28,29,35,36,37,38-Octadecazaheptacyclo[29.3.1.12,5.114,18.119,22.09,13.026,30]octatriaconta-1(35),2(38),3,10,12,14,16,18(37),19(36),20,27,29,31,33-tetradecaene
• 英文别名: 3,4,5,9,10,11,12,20,21,22,26,27,28,29,35,36,37,38-octadecazaheptacyclo[29.3.1.12,5.114,18.119,22.09,13.026,30]octatriaconta-1(35),2(38),3,10,12,14,16,18(37),19(36),20,27,29,31,33-tetradecaene
• CAS: 1307317-51-6
• 化学式: C₂₀H₁₈N₁₈
• 分子量: 510.484
• InChiKey: VCXFCIKVMYMLPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  200
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  2,6-吡啶二甲腈 在 sodium azide 、 potassium carbonate 、 氯化铵 、 lithium chloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 34.0h， 生成 3,4,5,9,10,11,12,20,21,22,26,27,28,29,35,36,37,38-Octadecazaheptacyclo[29.3.1.12,5.114,18.119,22.09,13.026,30]octatriaconta-1(35),2(38),3,10,12,14,16,18(37),19(36),20,27,29,31,33-tetradecaene 、
  参考文献：
  名称：

  Synthesis and characterisation of macrocycles containing both tetrazole and pyridine functionalities

  摘要：

  The syntheses of tetra-tetrazole macrocycles containing at least one 2,6-bis(tetrazole)pyridine unit, linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. There has been no previous incorporation of the pyridine moiety into a tetra-tetrazolophane macrocycle. The crystal structure of one such tetra-tetrazole macrocycle has also been structurally characterised and revealed a bowl-shaped conformation. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.02.080

文献信息

• Synthesis and characterisation of macrocycles containing both tetrazole and pyridine functionalities
  作者：Adrienne Fleming、Jackie Gaire、Fintan Kelleher、John McGinley、Vickie McKee

  DOI：10.1016/j.tet.2011.02.080

  日期：2011.5

  The syntheses of tetra-tetrazole macrocycles containing at least one 2,6-bis(tetrazole)pyridine unit, linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. There has been no previous incorporation of the pyridine moiety into a tetra-tetrazolophane macrocycle. The crystal structure of one such tetra-tetrazole macrocycle has also been structurally characterised and revealed a bowl-shaped conformation. (C) 2011 Elsevier Ltd. All rights reserved.