4,6,16,18,28,30,40,42-octaaza-5,29-bis(methylsulfanyl)-11,23-dimethyl-17-phenyl-2,8,14,20,26,32,38,44-octaoxacalix[8]arene | 1142360-68-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 4,6,16,18,28,30,40,42-octaaza-5,29-bis(methylsulfanyl)-11,23-dimethyl-17-phenyl-2,8,14,20,26,32,38,44-octaoxacalix[8]arene
• 英文别名: 11,23-Dimethyl-5,29-bis(methylsulfanyl)-17-phenyl-2,8,14,20,26,32,38,44-octaoxa-4,6,16,18,28,30,40,42-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9,11,13(55),15(54),16,18,21(53),22,24,27,29,31(52),33,35,37(51),39,41,43(50),45(49),46-tetracosaene
• CAS: 1142360-68-6
• 化学式: C₅₀H₃₆N₈O₈S₂
• 分子量: 941.017
• InChiKey: GFVKXKJZQUHGFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.1
• 重原子数：
  68
• 可旋转键数：
  3
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  259
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  4,6-bis(3-hydroxy-5-methylphenoxy)-2-phenylpyrimidine 、 4,6-bis[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yloxy)phenoxy]pyrimidine 在 18-冠醚-6 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 以77%的产率得到4,6,16,18,28,30,40,42-octaaza-5,29-bis(methylsulfanyl)-11,23-dimethyl-17-phenyl-2,8,14,20,26,32,38,44-octaoxacalix[8]arene
  参考文献：
  名称：

  Efficient Fragment Coupling Approaches toward Large Oxacalix[n]arenes (n = 6, 8)

  摘要：

  The first rational, stepwise synthesis of enlarged oxacalix[n]arenes (n > 4) is described. Variously substituted oxacalix[3]arene[3]pyrimidines were prepared rather selectively by a straightforward [3 + 3] fragment coupling approach after a thorough search for the optimum nucleophilic aromatic substitution conditions. Similar procedures also allowed facile synthesis of unsymmetrical oxacalix[4]- and oxacalix[8]arenes.

  DOI：

  10.1021/ol900116h