8,11,14,17,20,33,36,39,42,45,58,61,64,67,70,83,86,89,92,95-icosaoxa-1a,2a,3a,4a,5a,6a,7a,8a-octazanonacyclo[95.3.1.12,6.122,26.127,31.147,51.152,56.172,76.177,81]octahecta-a(1),1a(97),2,2a(81),3a(72),4,4a(56),5a(47),6(8a),6a(31),7a(22),23,25,27,29,48,50,52,54,73,75,77,79,98-tetracosaene | 123098-94-2

• 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: 8,11,14,17,20,33,36,39,42,45,58,61,64,67,70,83,86,89,92,95-icosaoxa-1a,2a,3a,4a,5a,6a,7a,8a-octazanonacyclo[95.3.1.12,6.122,26.127,31.147,51.152,56.172,76.177,81]octahecta-a(1),1a(97),2,2a(81),3a(72),4,4a(56),5a(47),6(8a),6a(31),7a(22),23,25,27,29,48,50,52,54,73,75,77,79,98-tetracosaene
• CAS: 123098-94-2
• 化学式: C₈₀H₁₀₄N₈O₂₀
• 分子量: 1497.75
• InChiKey: NUDXJDLQHBARML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.96
• 重原子数：
  108.0
• 可旋转键数：
  0.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  287.72
• 氢给体数：
  0.0
• 氢受体数：
  28.0

反应信息

• 作为产物：
  描述：

  三缩四乙二醇 、 6,6’-双(氯甲基)-2,2’-联吡啶 在 sodium hydride 作用下， 生成 8,11,14,17,20,33,36,39,42,45,58,61,64,67,70,83,86,89,92,95-icosaoxa-1a,2a,3a,4a,5a,6a,7a,8a-octazanonacyclo[95.3.1.12,6.122,26.127,31.147,51.152,56.172,76.177,81]octahecta-a(1),1a(97),2,2a(81),3a(72),4,4a(56),5a(47),6(8a),6a(31),7a(22),23,25,27,29,48,50,52,54,73,75,77,79,98-tetracosaene 、 、 8,11,14,17,20,33,36,39,42,45-decaoxa-51,52,53,54-tetraazapentacyclo<45.3.1.1^2,6.1^22,26.1^27,31>tetrapentaconta-1(51),2,4,6(52),22,24,26(53),27,29,31(54),47,49-dodecaene 、 8,11,14,17,20,33,36,39,42,45,58,61,64,67,70-pentadecaoxa-76,77,78,79,80,81-hexaazaheptacyclo<70.3.1.1^2,6.1^22,26.1^27,31.1^47,51.1^52,56>henoctaconta-1(76),2,4,6(77),22,24,26(73),27,29,31(79),47,49,51(80),52,54,56(81),72,74-octadecaene
  参考文献：
  名称：

  Chemistry of heterocyclic compounds. 109. Macrocyclic inclusion complexes. Synthesis, x-ray structural analysis and formation of mono- and dinuclear transition metal complexes of dipyridino crown ethers

  摘要：

  DOI：

  10.1021/jo00282a027