3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;1,2,4,5-tetrafluoro-3,6-diiodobenzene | 1316125-11-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;1,2,4,5-tetrafluoro-3,6-diiodobenzene
• CAS: 1316125-11-7
• 化学式: C₆F₄I₂*C₁₁H₆N₂O
• 分子量: 584.05
• InChiKey: PDOGHEQLNLTTAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.14
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  42.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4,5-二氮芴-9-酮 、 1,4-二碘四氟苯 以 氯仿 为溶剂， 生成 3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;1,2,4,5-tetrafluoro-3,6-diiodobenzene
  参考文献：
  名称：

  Symmetrical Bifurcated Halogen Bond: Design and Synthesis

  摘要：

  The main purpose of this work is to extend the application of the symmetrical bifurcated halogen bond in crystal engineering. For this purpose, the optimization of this supramolecular synthon was performed first by using quantum mechanical calculations. The results obtained from theoretical calculations showed that 1,4-diiodotetrafluorobenzene, 1,10-phenanthroline-5,6-dione, and 4,4',6,6'-tetramethyl-2,2'-bipyrimidine are good candidates for the formation of the symmetrical bifurcated halogen bond. This was further confirmed by the successful synthesis of two cocrystals that are composed of the three compounds and formed mainly via symmetrical bifurcated halogen bonds. The good agreement between the theoretical design and the experimental synthesis also indicates that the quantum mechanical calculation can play an important role in increasing the probability of discovering useful supramolecular synthons.

  DOI：

  10.1021/cg200603z