36,39,42-trioxa-1,8,12,19,22,25,32,46,53,56,61,68-dodecaazaheptacyclo[51.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^47,51]doheptaconta-3(72),4,6,13(71),14,16,27(65),28,30,47(64),48,50-dodecaene | 1039510-63-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 36,39,42-trioxa-1,8,12,19,22,25,32,46,53,56,61,68-dodecaazaheptacyclo[51.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^47,51]doheptaconta-3(72),4,6,13(71),14,16,27(65),28,30,47(64),48,50-dodecaene
• CAS: 1039510-63-8
• 化学式: C₅₇H₉₀N₁₂O₃
• 分子量: 991.42
• InChiKey: HZOFNIMMZCVLBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  72.0
• 可旋转键数：
  0.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  136.89
• 氢给体数：
  8.0
• 氢受体数：
  15.0

反应信息

• 作为产物：
  描述：

  、 4,7,10-三氧-1,13-十三烷二胺 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40%的产率得到36,39,42-trioxa-1,8,12,19,22,25,32,46,53,56,61,68-dodecaazaheptacyclo[51.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^47,51]doheptaconta-3(72),4,6,13(71),14,16,27(65),28,30,47(64),48,50-dodecaene
  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