13,20,36,43-Tetraoxaundecacyclo[42.2.2.29,12.221,24.232,35.12,6.12,8.14,8.125,29.125,31.127,31]hexaconta-1(46),9(57),10,12(56),21(55),22,24(54),32,34,44,47,49-dodecaen-15,17,38,40-tetrayne | 1585239-10-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 13,20,36,43-Tetraoxaundecacyclo[42.2.2.29,12.221,24.232,35.12,6.12,8.14,8.125,29.125,31.127,31]hexaconta-1(46),9(57),10,12(56),21(55),22,24(54),32,34,44,47,49-dodecaen-15,17,38,40-tetrayne
• 英文别名: 13,20,36,43-tetraoxaundecacyclo[42.2.2.29,12.221,24.232,35.12,6.12,8.14,8.125,29.125,31.127,31]hexaconta-1(46),9(57),10,12(56),21(55),22,24(54),32,34,44,47,49-dodecaen-15,17,38,40-tetrayne
• CAS: 1585239-10-6
• 化学式: C₅₆H₅₂O₄
• 分子量: 789.026
• InChiKey: CLPWUBPKMVDVBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14
• 重原子数：
  60
• 可旋转键数：
  0
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,3-bis(4-propargyloxyphenyl)adamantane 在 四甲基乙二胺 、 氧气 、 copper(l) chloride 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以42%的产率得到13,20,36,43-Tetraoxaundecacyclo[42.2.2.29,12.221,24.232,35.12,6.12,8.14,8.125,29.125,31.127,31]hexaconta-1(46),9(57),10,12(56),21(55),22,24(54),32,34,44,47,49-dodecaen-15,17,38,40-tetrayne
  参考文献：
  名称：

  Tubular structures bearing channels in organic crystals composed of adamantane-based macrocycles

  摘要：

  Five macrocyclic molecules (1-5) were efficiently synthesized from the dimerization and trimerization of di-substituted adamantane derivatives, which were composed of three different aromatic units and two different linker groups. Three single-crystals were obtained from these macrocyclic molecules, including a set of pseudopolymorphs (3a and 3b) of macrocycle 3 and another macrocycle 5 (5a). Single crystal Xray analysis revealed that the three monocyclic compounds were rectangular or square in shape with solvent molecules in the cavity. Macrocycle 3 in 3a formed stacks to produce tubular structures with channels that assembled into three-dimensional networks through CH/pi interactions. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2014.02.006

文献信息

• Tubular structures bearing channels in organic crystals composed of adamantane-based macrocycles
  作者：Masahide Tominaga、Hiroyuki Ukai、Kosuke Katagiri、Kazuaki Ohara、Kentaro Yamaguchi、Isao Azumaya

  DOI：10.1016/j.tet.2014.02.006

  日期：2014.4

  Five macrocyclic molecules (1-5) were efficiently synthesized from the dimerization and trimerization of di-substituted adamantane derivatives, which were composed of three different aromatic units and two different linker groups. Three single-crystals were obtained from these macrocyclic molecules, including a set of pseudopolymorphs (3a and 3b) of macrocycle 3 and another macrocycle 5 (5a). Single crystal Xray analysis revealed that the three monocyclic compounds were rectangular or square in shape with solvent molecules in the cavity. Macrocycle 3 in 3a formed stacks to produce tubular structures with channels that assembled into three-dimensional networks through CH/pi interactions. (C) 2014 Elsevier Ltd. All rights reserved.