1,8,12,16,23,26,29,36,40,44,51,54,59,66-Tetradecazaheptacyclo[49.5.5.523,29.13,7.117,21.131,35.145,49]heptaconta-3(70),4,6,17,19,21(69),31(63),32,34,45,47,49(62)-dodecaene | 1039510-49-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,8,12,16,23,26,29,36,40,44,51,54,59,66-Tetradecazaheptacyclo[49.5.5.523,29.13,7.117,21.131,35.145,49]heptaconta-3(70),4,6,17,19,21(69),31(63),32,34,45,47,49(62)-dodecaene
• 英文别名: 1,8,12,16,23,26,29,36,40,44,51,54,59,66-tetradecazaheptacyclo[49.5.5.523,29.13,7.117,21.131,35.145,49]heptaconta-3(70),4,6,17,19,21(69),31(63),32,34,45,47,49(62)-dodecaene
• CAS: 1039510-49-0
• 化学式: C₅₆H₉₀N₁₄
• 分子量: 959.424
• InChiKey: UHPICYOZTAOWTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  70
• 可旋转键数：
  0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  133
• 氢给体数：
  10
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  3,3'-二氨基二丙基胺 、 1,7-di(3-bromobenzyl)cyclen 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 为溶剂， 以26%的产率得到1,8,12,16,23,26,31-heptaazatetracyclo[21.5.5.1^3,7.1^17,21]-pentatriaconta-3(35),4,6,17(34),18,20-hexaene
  参考文献：
  名称：

  Synthesis of a new family of bi- and polycyclic compounds via Pd-catalyzed amination of 1,7-di(3-bromobenzyl)cyclen

  摘要：

  New bicyclic cryptand type compounds are synthesized by reacting 1,7-di(3-bromobenzyl)cyclen with 1 equiv of linear polyamines under dilute conditions using Pd-catalyzed amination. Bis(cyclen) and tris(cyclen) compounds containing linear polyamine linkers between benzylated cyclens are obtained by a similar procedure using different reaction conditions. Cyclization of these species via intramolecular catalytic diamination led to tri- and tetracyclic polyaza compounds. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.04.045

文献信息

• Synthesis of a new family of bi- and polycyclic compounds via Pd-catalyzed amination of 1,7-di(3-bromobenzyl)cyclen
  作者：Alexei D. Averin、Anton V. Shukhaev、Alexei K. Buryak、Franck Denat、Roger Guilard、Irina P. Beletskaya

  DOI：10.1016/j.tetlet.2008.04.045

  日期：2008.6

  New bicyclic cryptand type compounds are synthesized by reacting 1,7-di(3-bromobenzyl)cyclen with 1 equiv of linear polyamines under dilute conditions using Pd-catalyzed amination. Bis(cyclen) and tris(cyclen) compounds containing linear polyamine linkers between benzylated cyclens are obtained by a similar procedure using different reaction conditions. Cyclization of these species via intramolecular catalytic diamination led to tri- and tetracyclic polyaza compounds. (c) 2008 Elsevier Ltd. All rights reserved.