5,11,17,23-tetra-tert-butyl-25,27-bis[(ethoxycarbonyl)methoxy]-26,28-bis{[(50-methyl-2,20-bipyridinyl)-5-yl]methoxy}-2,8,14,20-tetrathiacalix[4]arene | 1443156-24-8

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 5,11,17,23-tetra-tert-butyl-25,27-bis[(ethoxycarbonyl)methoxy]-26,28-bis{[(50-methyl-2,20-bipyridinyl)-5-yl]methoxy}-2,8,14,20-tetrathiacalix[4]arene
• CAS: 1443156-24-8
• 化学式: C₇₂H₈₀N₄O₈S₄
• 分子量: 1257.71
• InChiKey: SYVYYRZNJFIPCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.37
• 重原子数：
  88.0
• 可旋转键数：
  16.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  141.08
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  5,11,17,23-tetra-tert-butyl-25,27-bis[(ethoxycarbonyl)methoxy]-26,28-bis{[(50-methyl-2,20-bipyridinyl)-5-yl]methoxy}-2,8,14,20-tetrathiacalix[4]arene 、 silver perchlorate 以 氘代氯仿 、 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  Heteroditopic thiacalix[4]arene receptor having ester and bipyridyl moieties for ions binding with positive/negative allosteric effect

  摘要：

  A novel ditopic receptor possessing two complexation sites and bearing 1,3-alternate conformation based thiacalix[4]arene was prepared. The binding behaviors with Na+, K+ and Ag+ ions have been examined by H-1 NMR titration experiment in (CDCl3/CD3CN; 10:1, v/v) solution. The job plots proves 1:1 complexation of 1,3-alternate-4 with Na+, K+ and Ag+ ions. Although the formation of heterogeneous dinuclear complexes was not clearly observed, the exclusive formation of mononuclear complexes of 1,3-alternate-4 with metal cations is of particular interest with positive/negative allosteric effect in thiacalix[4]arene family. These findings further demonstrate that preorganization, suitable conformational changes and affinity have a pronounced effect on the complexation process between the two different arms placed at the two edges of the thiacalix[4]arene cavity. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.04.040
• 作为产物：
  描述：

  4-叔丁基硫杂杯[4]芳烃 在 sodium carbonate 、 caesium carbonate 作用下， 以 氘代丙酮 、 丙酮 为溶剂， 反应 69.0h， 生成 5,11,17,23-tetra-tert-butyl-25,27-bis[(ethoxycarbonyl)methoxy]-26,28-bis{[(50-methyl-2,20-bipyridinyl)-5-yl]methoxy}-2,8,14,20-tetrathiacalix[4]arene
  参考文献：
  名称：

  Heteroditopic thiacalix[4]arene receptor having ester and bipyridyl moieties for ions binding with positive/negative allosteric effect

  摘要：

  A novel ditopic receptor possessing two complexation sites and bearing 1,3-alternate conformation based thiacalix[4]arene was prepared. The binding behaviors with Na+, K+ and Ag+ ions have been examined by H-1 NMR titration experiment in (CDCl3/CD3CN; 10:1, v/v) solution. The job plots proves 1:1 complexation of 1,3-alternate-4 with Na+, K+ and Ag+ ions. Although the formation of heterogeneous dinuclear complexes was not clearly observed, the exclusive formation of mononuclear complexes of 1,3-alternate-4 with metal cations is of particular interest with positive/negative allosteric effect in thiacalix[4]arene family. These findings further demonstrate that preorganization, suitable conformational changes and affinity have a pronounced effect on the complexation process between the two different arms placed at the two edges of the thiacalix[4]arene cavity. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.04.040