11,23-di-tert-butyl-5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene | 170943-35-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 11,23-di-tert-butyl-5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene
• 英文别名: 5,17-Ditert-butyl-11,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-31,32,33,34,35-pentol
• CAS: 170943-35-8
• 化学式: C₄₆H₅₂O₅
• 分子量: 684.916
• InChiKey: MPBQYEJYHNSJOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  51
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  101
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  11,23-di-tert-butyl-5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene 在 三氯化铝 、 苯酚 作用下， 以 甲苯 为溶剂， 以87%的产率得到5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene
  参考文献：
  名称：

  Synthesis and binding behavior of an artificial receptor based on “upper rim” functionalized calix[5]arene

  摘要：

  A new calix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor and its ability of binding to a variety of amine guests was investigated. The structures of the complexes with the amines were proposed by the molecular mechanics calculation using MacroModel V. 4.0. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00750-9
• 作为产物：
  描述：

  4-叔丁基苯酚 在 盐酸 作用下， 以 甲醇 、 水 、 xylene 为溶剂， 反应 31.5h， 生成 11,23-di-tert-butyl-5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene
  参考文献：
  名称：

  Synthesis and binding behavior of an artificial receptor based on “upper rim” functionalized calix[5]arene

  摘要：

  A new calix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor and its ability of binding to a variety of amine guests was investigated. The structures of the complexes with the amines were proposed by the molecular mechanics calculation using MacroModel V. 4.0. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00750-9

文献信息

• Synthesis of a New Receptor Based on “Upper Rim” Functionalized Calix[5]arene
  作者：T Haino

  DOI：10.1016/00404-0399(50)1130a-

  日期：1995.8.7

  A new carix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor, and its ability of binding for imidazole was investigated. The carix[5]arene forms a cone shaped cavity, in which two imidazolium ions were included. The structure of the complex with two imidazolium ions was proposed by using Monte-Carlo-AMBER* simulation in Macro Model V. 4.0.