4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzoic acid | 1046785-00-5

• 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: 4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzoic acid
• CAS: 1046785-00-5
• 化学式: C₃₆H₃₄F₆O₃S₂
• 分子量: 692.787
• InChiKey: VRJNFRSZIBACCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.03
• 重原子数：
  47.0
• 可旋转键数：
  13.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzoic acid 、 4-(1-芘基)-1-丁醇 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 以24%的产率得到4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzoic acid 4-(pyren-1-yl)butyl ester
  参考文献：
  名称：

  Reversible Photoinduced Change in Molecular Ordering of Diarylethene Derivatives at a Solution−HOPG Interface

  摘要：

  A diarylethene-pyrene diad and a diarylethene-pyrene-diaryiethene triad were synthesized to investigate the photoinduced two-dimensional ordering change at a solution-HOPG interface. The molecular arrangements were detected by STM. The different photochromic isomers showed different orderings reflecting the differences in their molecular structures. For the diaryiethene-pyrene-diarylethene triad, a new ordering appeared upon irradiation with UV light and returned to the original ordering upon subsequent irradiation with visible light. The new arrangement was assigned to the ordering of the closed-closed isomers based on the images of the isolated open- and closed-isomers. The relationship between the nature of the two-dimensional ordering and the molecular structure is discussed.

  DOI：

  10.1021/ja711041p
• 作为产物：
  描述：

  4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzaldehyde 在 Jones reagent 作用下， 以 丙酮 为溶剂， 以77%的产率得到4-(4-{3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octyloxyphenyl)thiophen-3-yl]cyclopent-1-enyl}-5-methylthiophen-2-yl)benzoic acid
  参考文献：
  名称：

  Reversible Photoinduced Change in Molecular Ordering of Diarylethene Derivatives at a Solution−HOPG Interface

  摘要：

  A diarylethene-pyrene diad and a diarylethene-pyrene-diaryiethene triad were synthesized to investigate the photoinduced two-dimensional ordering change at a solution-HOPG interface. The molecular arrangements were detected by STM. The different photochromic isomers showed different orderings reflecting the differences in their molecular structures. For the diaryiethene-pyrene-diarylethene triad, a new ordering appeared upon irradiation with UV light and returned to the original ordering upon subsequent irradiation with visible light. The new arrangement was assigned to the ordering of the closed-closed isomers based on the images of the isolated open- and closed-isomers. The relationship between the nature of the two-dimensional ordering and the molecular structure is discussed.

  DOI：

  10.1021/ja711041p