7,15,25,33-Tetraoxa-39,44-diazaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3(46),4,6(45),9(44),10,12,16(43),17,19(42),21,23,27,29,31(39),34,37,40-octadecaene-2,20-dione | 141930-07-6

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: 7,15,25,33-Tetraoxa-39,44-diazaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3(46),4,6(45),9(44),10,12,16(43),17,19(42),21,23,27,29,31(39),34,37,40-octadecaene-2,20-dione
• 英文别名: 7,15,25,33-tetraoxa-39,44-diazaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3(46),4,6(45),9(44),10,12,16(43),17,19(42),21,23,27,29,31(39),34,37,40-octadecaene-2,20-dione
• CAS: 141930-07-6
• 化学式: C₄₀H₃₀N₂O₆
• 分子量: 634.688
• InChiKey: PTRURRDFKFTMMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  48
• 可旋转键数：
  0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  96.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2,6-双(溴甲基)吡啶 、 4,4'-二羟基二苯甲酮 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 7,15,25,33-Tetraoxa-39,44-diazaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3(46),4,6(45),9(44),10,12,16(43),17,19(42),21,23,27,29,31(39),34,37,40-octadecaene-2,20-dione
  参考文献：
  名称：

  A new channel-forming host macroring. X-ray crystal structure of its inclusion compound with DMF

  摘要：

  A macrocyclic host molecule composed of two conformationally inflexible 4,4'-dioxybenzophenone building blocks and two 2,6-methylene-substituted pyridine nuclei is shown to form a crystalline channel structure with included DMF molecules; the unsolvated host compound as a solid is capable of DMF vapor sorption.

  DOI：

  10.1021/jo00041a005