11,20,32,41,44,45,51,52-Octamethoxy-13,18,34,39-tetraoxaundecacyclo[38.2.2.29,12.219,22.230,33.12,6.12,8.14,8.123,27.123,29.125,29]hexapentaconta-1(43),9,11,19(51),20,22(50),30,32,40(44),41,45,52-dodecaene | 1585239-14-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 11,20,32,41,44,45,51,52-Octamethoxy-13,18,34,39-tetraoxaundecacyclo[38.2.2.29,12.219,22.230,33.12,6.12,8.14,8.123,27.123,29.125,29]hexapentaconta-1(43),9,11,19(51),20,22(50),30,32,40(44),41,45,52-dodecaene
• 英文别名: 11,20,32,41,44,45,51,52-octamethoxy-13,18,34,39-tetraoxaundecacyclo[38.2.2.29,12.219,22.230,33.12,6.12,8.14,8.123,27.123,29.125,29]hexapentaconta-1(43),9,11,19(51),20,22(50),30,32,40(44),41,45,52-dodecaene
• CAS: 1585239-14-0
• 化学式: C₆₀H₇₆O₁₂
• 分子量: 989.256
• InChiKey: ADHAJKYLCABNDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  72
• 可旋转键数：
  8
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 作用下， 以 1,4-二氧六环 为溶剂， 反应 48.0h， 以61.8 mg的产率得到11,20,32,41,44,45,51,52-Octamethoxy-13,18,34,39-tetraoxaundecacyclo[38.2.2.29,12.219,22.230,33.12,6.12,8.14,8.123,27.123,29.125,29]hexapentaconta-1(43),9,11,19(51),20,22(50),30,32,40(44),41,45,52-dodecaene
  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