8,17,30,39-Tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne | 1029006-15-2

• 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: 8,17,30,39-Tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
• CAS: 1029006-15-2
• 化学式: C₈₀H₈₄N₄O₄
• 分子量: 1165.57
• InChiKey: VFTMFQFCWVIKES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.4
• 重原子数：
  88
• 可旋转键数：
  28
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  88.5
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5,5'-bis-(3-ethynyl-5-(hexyloxymethyl)phenyl)-[2,2']-bipyridyl 在 吡啶 、 copper(l) chloride 、 copper dichloride 、 potassium cyanide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 140.0h， 以5%的产率得到8,17,30,39-Tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
  参考文献：
  名称：

  A Set of Homologous Hetarylenediyne Macrocycles by Oxidative Acetylene-Acetylene Coupling

  摘要：

  The synthesis of a set of bipyridine-containing macrocycles by oxidative acetylene-acetylene dimerization is described. The cycles are separated by preparative GPC, and the smallest homologue is analyzed by single-crystal X-ray diffraction, which shows a layered structure with channels that are partially filled with parts of the flexible chains of adjacent macrocycles. The cyclic trimer has a E h symmetry and is a possible candidate for the formation of metal organic supramolecular assemblies on surfaces.

  DOI：

  10.1021/ol800316b