1,6-bis{4-carboxy-2-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}phenyloxy}hexane | 1208977-60-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,6-bis{4-carboxy-2-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}phenyloxy}hexane
• CAS: 1208977-60-9
• 化学式: C₆₈H₉₀N₄O₁₀
• 分子量: 1123.48
• InChiKey: PIIKEHGEDORBBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.86
• 重原子数：
  82.0
• 可旋转键数：
  45.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  181.54
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  1,6-bis{4-carboxy-2-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}phenyloxy}hexane 、 氰基联苯酚 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 25.0h， 以11%的产率得到1,6-bis{4-[4-(4-cyanophenyl)phenyloxycarbonyl]-2-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}phenyloxy}hexane
  参考文献：
  名称：

  Synthesis and Phase Transition Behavior of Novel Liquid Crystal Tetramers

  摘要：

  We synthesized novel liquid crystal tetramers possessing cyanobiphenyl and phenylpyrimidine moieties, and investigated their phase transition behavior. The liquid crystal tetramers exhibited nematic (N) and smectic A (SmA) phases. X-ray diffraction measurements suggest that the SmA phase has an intercalated structure. We discuss the transition behavior of the newly designed tetramers in terms of their molecular shape.

  DOI：

  10.1080/15421400903065739
• 作为产物：
  描述：

  ethyl 4-hydroxy-3-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}benzoate 在 potassium carbonate 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 环己酮 为溶剂， 反应 7.0h， 生成 1,6-bis{4-carboxy-2-{6-[4-(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}phenyloxy}hexane
  参考文献：
  名称：

  Synthesis and Phase Transition Behavior of Novel Liquid Crystal Tetramers

  摘要：

  We synthesized novel liquid crystal tetramers possessing cyanobiphenyl and phenylpyrimidine moieties, and investigated their phase transition behavior. The liquid crystal tetramers exhibited nematic (N) and smectic A (SmA) phases. X-ray diffraction measurements suggest that the SmA phase has an intercalated structure. We discuss the transition behavior of the newly designed tetramers in terms of their molecular shape.

  DOI：

  10.1080/15421400903065739