sodium 5,11,17,23,29,35-hexa-tert-butyl-39,42-bis(carboxylato-methoxy)-37,38,40,41-tetrakis[(4-methylbenzyl)oxy]calix[6]arene | 1363417-13-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: sodium 5,11,17,23,29,35-hexa-tert-butyl-39,42-bis(carboxylato-methoxy)-37,38,40,41-tetrakis[(4-methylbenzyl)oxy]calix[6]arene
• CAS: 1363417-13-3
• 化学式: C₁₀₆H₁₂₈O₁₀
• 分子量: 1562.18
• InChiKey: KDLUBAIWKPQVDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.76
• 重原子数：
  116.0
• 可旋转键数：
  20.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  107.98
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  sodium 5,11,17,23,29,35-hexa-tert-butyl-39,42-bis(carboxylato-methoxy)-37,38,40,41-tetrakis[(4-methylbenzyl)oxy]calix[6]arene 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以100%的产率得到sodium 5,11,17,23,29,35-hexa-tert-butyl-39,42-bis(carboxylato-methoxy)-37,38,40,41-tetrakis[(4-methylbenzyl)oxy]calix[6]arene
  参考文献：
  名称：

  Paraquat guest-induced conformational templation of dicarboxylatocalixarenes

  摘要：

  Proximal dicarboxylatocalix[4]arene 4 and distal dicarboxylatocalix[6]arene 5 have been synthesised in good yields and their complexation abilities towards dicationic paraquat guest 3 have been studied by NMR spectroscopy. Both hosts are able to complex 3 through an induced-fit mechanism, which originates from the conformational flexibility of calixarene macrocycle. A pH-dependent switching system was realised in which guest inclusion can be controlled through an acid/base external stimulus.

  DOI：

  10.1080/10610278.2010.500731
• 作为产物：
  描述：

  溴乙酸乙酯 、 5,11,17,23,29,35-Hexa-tert-butyl-39,42-dihydroxy-37,38,40,41-tetrakis<(4-methylbenzyl)oxy>calix<6>arene 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 97.0h， 以15%的产率得到sodium 5,11,17,23,29,35-hexa-tert-butyl-39,42-bis(carboxylato-methoxy)-37,38,40,41-tetrakis[(4-methylbenzyl)oxy]calix[6]arene
  参考文献：
  名称：

  Paraquat guest-induced conformational templation of dicarboxylatocalixarenes

  摘要：

  Proximal dicarboxylatocalix[4]arene 4 and distal dicarboxylatocalix[6]arene 5 have been synthesised in good yields and their complexation abilities towards dicationic paraquat guest 3 have been studied by NMR spectroscopy. Both hosts are able to complex 3 through an induced-fit mechanism, which originates from the conformational flexibility of calixarene macrocycle. A pH-dependent switching system was realised in which guest inclusion can be controlled through an acid/base external stimulus.

  DOI：

  10.1080/10610278.2010.500731