1,20-bis(2',5',8',15',18',21'-hexaoxa-23',25',26'-triazabicyclo[20.3.1]hexacosa-22',24',26'(1')-triene-10',12'-diyne-24'-yl)-1,4,7,14,17,20-hexaoxaicosa-9,11-diyne | 1400662-68-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,20-bis(2',5',8',15',18',21'-hexaoxa-23',25',26'-triazabicyclo[20.3.1]hexacosa-22',24',26'(1')-triene-10',12'-diyne-24'-yl)-1,4,7,14,17,20-hexaoxaicosa-9,11-diyne
• 英文别名: 24-[2-[2-[6-[2-[2-(2,5,8,15,18,21-Hexaoxa-23,25,26-triazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-10,12-diyn-24-yloxy)ethoxy]ethoxy]hexa-2,4-diynoxy]ethoxy]ethoxy]-2,5,8,15,18,21-hexaoxa-23,25,26-triazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-10,12-diyne
• CAS: 1400662-68-1
• 化学式: C₄₈H₆₀N₆O₁₈
• 分子量: 1009.03
• InChiKey: PUSOSJWTTBWAAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  72
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  244
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  2,4,6-tris(3,6-dioxanona-8-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58%的产率得到1,20-bis(2',5',8',15',18',21'-hexaoxa-23',25',26'-triazabicyclo[20.3.1]hexacosa-22',24',26'(1')-triene-10',12'-diyne-24'-yl)-1,4,7,14,17,20-hexaoxaicosa-9,11-diyne
  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