1,8,12,19,22,25,32,36,43,46,51,58-dodecaazaheptacyclo-[41.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^37,41]dohexaconta-3(62),4,6,13(61),14,16,27(55),28,30,37(54),38,40-dodecaene | 1039510-48-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,8,12,19,22,25,32,36,43,46,51,58-dodecaazaheptacyclo-[41.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^37,41]dohexaconta-3(62),4,6,13(61),14,16,27(55),28,30,37(54),38,40-dodecaene
• 英文别名: 1,8,12,19,22,25,32,36,43,46,51,58-Dodecazaheptacyclo[41.5.5.519,25.13,7.113,17.127,31.137,41]dohexaconta-3(62),4,6,13,15,17(61),27(55),28,30,37,39,41(54)-dodecaene；1,8,12,19,22,25,32,36,43,46,51,58-dodecazaheptacyclo[41.5.5.519,25.13,7.113,17.127,31.137,41]dohexaconta-3(62),4,6,13,15,17(61),27(55),28,30,37,39,41(54)-dodecaene
• CAS: 1039510-48-9
• 化学式: C₅₀H₇₆N₁₂
• 分子量: 845.234
• InChiKey: HBUVCNCDSIRFIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  62
• 可旋转键数：
  0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  109
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  、 1,3-丙二胺 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36%的产率得到1,8,12,19,22,25,32,36,43,46,51,58-dodecaazaheptacyclo-[41.5.5.5^19,25.1^3,7.1^13,17.1^27,31.1^37,41]dohexaconta-3(62),4,6,13(61),14,16,27(55),28,30,37(54),38,40-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

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.