5,10,15-Tris[3,4-di(octan-3-yloxy)phenyl]-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene | 1391596-74-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5,10,15-Tris[3,4-di(octan-3-yloxy)phenyl]-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
• CAS: 1391596-74-9
• 化学式: C₇₂H₁₁₁N₉O₆
• 分子量: 1198.73
• InChiKey: QLEYNJMKVPRUMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  23.1
• 重原子数：
  87
• 可旋转键数：
  45
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  148
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  三聚氯氰 、 在 potassium carbonate 作用下， 以 丁酮 为溶剂， 生成 5,10,15-Tris[3,4-di(octan-3-yloxy)phenyl]-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
  参考文献：
  名称：

  Luminescent Columnar Liquid Crystals Based on Tristriazolotriazine

  摘要：

  Five discotic molecules comprising a tris[1,2,4]triazolo[1,3,5] triazine core were designed and synthesized to obtain luminescent and charge-transporting columnar liquid crystalline materials. With the exception of one compound containing terminal hydroxyl groups all compounds presented a wide thermal range and stable columnar liquid crystalline phase, characterized by differential scanning calorimetry, polarized optical microscopy, and X-ray diffraction (XRD) techniques. The phase formation appeared to be associated to some extent with interdigitation of the alkoxy and benzylalkoxy portion, as suggested by the XRD results. All compounds have a strong blue luminescence in solution and solid phase. At the temperature at which the compounds enter in the mesophase the luminescence decreases significantly. This result suggests that entrance into the Col(h) phase is accompanied by a better mu-stacking of the peripheral phenyl rings compared to the solid phase, consistent with the intramolecular distances (3.5 angstrom) observed in the XRD analysis. These compounds based on tristriazolotriazine are quite robust with good optical and thermal properties for application as solid state emitters, and we anticipate that they may provide an interesting alternative to other discotic molecules based on N-heterocycles, which generally present a high-temperature Col(h) phase.

  DOI：

  10.1021/la3020139