| 1211463-27-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1211463-27-2
• 化学式: C₅₂H₆₂N₄O₃
• 分子量: 791.089
• InChiKey: YBQZLXHXLQSAFV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.86
• 重原子数：
  59.0
• 可旋转键数：
  0.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  75.81
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  4,7,10-三氧-1,13-十三烷二胺 、 N,N'-[adamantane-1,3-diylbis(ethane-2,1-diyl)]-bis(8-chloroanthracen-1-amine) 在 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 为溶剂， 反应 30.0h， 以23%的产率得到
  参考文献：
  名称：

  Palladium-catalyzed amination in the synthesis of macrocyclic compounds containing 1,3-disubstituted adamantane fragments

  摘要：

  Palladium-catalyzed amination of 1,3-dibromobenzene, 2,6-dibromopyridine, 3,3'-dibromobiphenyl, 2,7-dibromonaphthalene, and 1,8-dichloroanthracene with an equimolar amount of 2,2'-(adamantane-1,3-diyl)diethanamine resulted in the formation of macrocyclic compounds containing one or several adamantane and one or several aromatic fragments. The reactions of 2,2'-(adamantane-1,3-diyl)diethanamine with excess 1,3-dibromobenzene, 2,6-dibromopyridine, 1,8-dichloroanthracene, and 1,8-dichloroanthraquinone gave the corresponding N,N'-diaryl derivatives. Polyaza macrocycles incorporating adamantane, aromatic, and 4,7,10-trioxatridecane-1,13-diamine fragments, were obtained by palladium-catalyzed amination of the N,N'-diaryl derivatives with 4,7,10-trioxatridecane-1,13-diamine.

  DOI：

  10.1134/s1070428009100236