(E)-6-(5-(4-(Bis(4-(hexyloxy)phenyl)amino)styryl)thiophen-2-yl)nicotinic acid

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (E)-6-(5-(4-(Bis(4-(hexyloxy)phenyl)amino)styryl)thiophen-2-yl)nicotinic acid
• 英文别名: 6-[5-[(E)-2-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]pyridine-3-carboxylic acid
• 化学式: C₄₂H₄₆N₂O₄S
• 分子量: 674.904
• InChiKey: CKOZOZUAVKFFJQ-DHRITJCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.9
• 重原子数：
  49
• 可旋转键数：
  19
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (E)-6-(5-(4-(Bis(4-(hexyloxy)phenyl)amino)styryl)thiophen-2-yl)nicotinic acid 在 草酰氯 、 caesium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.17h， 生成 (E)-5-(allyloxycarbonyl)-2-(5-(4-(bis(4-(hexyloxy)phenyl)amino)styryl)thiophen-2-yl)-1-methylpyridinium tetrafluoborate
  参考文献：
  名称：

  Two New Dyes with Carboxypyridinium Regioisomers as Anchoring Groups for Dye-Sensitized Solar Cells

  摘要：

  Two new organic dye-sensitized solar cell (DSSC) sensitizers bearing regioisomeric carboxyl-N-methylpyridinium moieties were prepared and fully characterized. Based on TD-DFT calculations, they were anticipated to show a significantly red-shifted absorption spectrum compared to normal carboxypyridines and other regioisomeric pyridinium salts. Although this prediction was met, the two regioisomers unexpectedly showed very different stabilities upon adsorption on TiO2.

  DOI：

  10.1055/s-0035-1560713