1,4,8-tribromo-2,3,6,7,10,11-hexabutoxytriphenylene | 941674-44-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 1,4,8-tribromo-2,3,6,7,10,11-hexabutoxytriphenylene
• CAS: 941674-44-8
• 化学式: C₄₂H₅₇Br₃O₆
• 分子量: 897.623
• InChiKey: APEIZBANYHVHHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  51
• 可旋转键数：
  24
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,4,8-tribromo-2,3,6,7,10,11-hexabutoxytriphenylene 在 四(三苯基膦)钯 三氯化铁 、 potassium carbonate 作用下， 以 四氢呋喃 、 硝基甲烷 、 二氯甲烷 为溶剂， 反应 12.33h， 生成 1,2,7,8,13,14-hexabutoxy-4,5,10,11,16,17-hexachlorotribenzo[a,g,m]coronene
  参考文献：
  名称：

  Facile Synthesis of Janus “Double-Concave” Tribenzo[a,g,m]coronenes

  摘要：

  [GRAPHICS]Hexabutoxytribenzo[a,g,m]coronenes have been prepared in three steps from readily accessible hexabutoxytriphenylene. Single-crystal X-ray diffraction analysis reveals that these molecules can adopt an extraordinary "double-concave" conformation that makes them ideal hosts for the binding of different guest molecules at each face.

  DOI：

  10.1021/jo0701029
• 作为产物：
  描述：

  2,3,6,7,10,11-hexabutoxytriphenylene 在 溴 作用下， 以72%的产率得到1,4,8-tribromo-2,3,6,7,10,11-hexabutoxytriphenylene
  参考文献：
  名称：

  Functionalized Coronenes: Synthesis, Solid Structure, and Properties

  摘要：

  The construction of coronenes using simple building blocks is a challenging task. In this work, triphenylene was used as a building block to construct functionalized coronenes, and their solid structures and optoelectronic properties were investigated. The single crystal structures showed that coronenes have different packing motifs. Their good solubility and photostability make them potential solution-processable candidates for organic devices.

  DOI：

  10.1021/jo302093t