4,7,14,17,23,26,33,36,39,42,49,52-dodecaoxa-2,19,21,38,53,54-hexaazatetracyclo[18.18.14.1^3,37.1^18,22]tetrapentaconta-1,3(53),18(54),19,21,37-hexaene-9,11,28,30,44,46-hexayne | 1400662-64-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,7,14,17,23,26,33,36,39,42,49,52-dodecaoxa-2,19,21,38,53,54-hexaazatetracyclo[18.18.14.1^3,37.1^18,22]tetrapentaconta-1,3(53),18(54),19,21,37-hexaene-9,11,28,30,44,46-hexayne
• 英文别名: 4,7,14,17,23,26,33,36,39,42,49,52-Dodecaoxa-2,19,21,38,53,54-hexazatetracyclo[18.18.14.13,37.118,22]tetrapentaconta-1(38),2,18,20,22(54),37(53)-hexaen-9,11,28,30,44,46-hexayne
• CAS: 1400662-64-7
• 化学式: C₃₆H₃₆N₆O₁₂
• 分子量: 744.715
• InChiKey: UJNGYTZXAGBCIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  54
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  188
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2,4,6-tris(3-oxahexa-5-ynyloxy)-1,3,5-triazine 在 copper(l) iodide 、 四甲基乙二胺 、 氧气 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以10%的产率得到4,7,14,17,23,26,33,36,39,42,49,52-dodecaoxa-2,19,21,38,53,54-hexaazatetracyclo[18.18.14.1^3,37.1^18,22]tetrapentaconta-1,3(53),18(54),19,21,37-hexaene-9,11,28,30,44,46-hexayne
  参考文献：
  名称：

  Cryptands and bismacrocycles with cyanuric and isocyanuric units: synthesis and structural investigations

  摘要：

  Hay synthesis of cryptands and bismacrocycles starting from tripodands with cyanuric and isocyanuric cores is reported. The structure of the compounds is revealed by X-ray diffraction, NMR spectrometry and MS investigations. DNMR experiments carried out with bismacrocycles indicated the flipping of the rings and the free-energy barrier for the conformational process could be determined in one case. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.07.100