9,12,24,27,39,42-hexaoxa-31,34,37,310,181,184,187,1810,331,334,337,3310,6,15,21,30,36,45-octadecaaza-3,18,33(1,7)-tricyclododecana-1,5,16,20,31,35(1,3)-hexabenzenacyclopentatetracontaphane | 1039510-64-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 9,12,24,27,39,42-hexaoxa-31,34,37,310,181,184,187,1810,331,334,337,3310,6,15,21,30,36,45-octadecaaza-3,18,33(1,7)-tricyclododecana-1,5,16,20,31,35(1,3)-hexabenzenacyclopentatetracontaphane
• CAS: 1039510-64-9
• 化学式: C₈₄H₁₃₂N₁₈O₆
• 分子量: 1490.09
• InChiKey: FYBWRRFAPSTATH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.16
• 重原子数：
  108.0
• 可旋转键数：
  0.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  219.18
• 氢给体数：
  12.0
• 氢受体数：
  24.0

反应信息

• 作为产物：
  描述：

  、 1,8-二氨基-3,6-二氧杂辛烷 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， 反应 30.0h， 以13%的产率得到9,12,24,27,39,42-hexaoxa-31,34,37,310,181,184,187,1810,331,334,337,3310,6,15,21,30,36,45-octadecaaza-3,18,33(1,7)-tricyclododecana-1,5,16,20,31,35(1,3)-hexabenzenacyclopentatetracontaphane
  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