bis(1,3,5-phenylene)tri(1,4,7,10-tetraoxadecyl)

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: bis(1,3,5-phenylene)tri(1,4,7,10-tetraoxadecyl)
• 英文别名: 4,7,10,13,19,22,25,28,31,34,37,40-Dodecaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1(30),2,14,16,18(42),29(41)-hexaene
• 化学式: C₃₀H₄₂O₁₂
• 分子量: 594.656
• InChiKey: NOSWXBPOZUWMOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  42
• 可旋转键数：
  0
• 环数：
  5.0
• 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：

  间苯三酚 在 palladium on activated charcoal 氢气 、 四丁基碘化铵 、 potassium carbonate 作用下， 以 甲醇 、 氯仿 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 20.0~110.0 ℃ 、413.68 kPa 条件下， 反应 364.17h， 生成 bis(1,3,5-phenylene)tri(1,4,7,10-tetraoxadecyl)
  参考文献：
  名称：

  First Pseudorotaxane-Like [3]Complexes Based on Cryptands and Paraquat:  Self-Assembly and Crystal Structures

  摘要：

  A new cryptand, bis(1,3,5-phenylene)tri(1,4,7,10-tetraoxadecyl) (3a), has been synthesized in good yield from bis(5-hydroxy-1,3-phenylene)-26-crown-8 (2a) and tri(ethylene glycol) ditosylate using pseudo-high dilution conditions. 3a forms a strong 1:1 complex with paraquat (1) in acetone solution with a high apparent association constant, 1.4 x 10(4) M-1. A stoichiometry of 1:1 was also observed by mass spectrometry in the gaseous state. However, in the solid state, as determined by X-ray crystallography, the two complexes of 3a and the previously reported homologous cryptand, bis(1,3,5-phenylene)tri(1,4,7,10,13-pentaoxatridecyl) (3b), with paraquat (1) have 2:1 stoichiometry. A unique feature of these trimolecular pseuclorotaxane-like complexes is that the guest occupies parts of the cavities of two cryptand molecules. For the first time it was found that in cryptand-based complexes, different stoichiometries are possible for the same host-guest pair.

  DOI：

  10.1021/ja034968h