(E)-3-(4’-(bis(1,3-dihexyl-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)-[1,1’-biphenyl]-4-yl)-2-cyanoacrylic acid | 1427456-14-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (E)-3-(4’-(bis(1,3-dihexyl-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)-[1,1’-biphenyl]-4-yl)-2-cyanoacrylic acid
• 英文别名: (E)-3-[4-[4-[bis(1,3-dihexyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]phenyl]-2-cyanoprop-2-enoic acid
• CAS: 1427456-14-1
• 化学式: C₅₄H₆₈N₆O₂S₂
• 分子量: 897.305
• InChiKey: ICFGWACKUXZSBQ-QDIWCCNHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.2
• 重原子数：
  64
• 可旋转键数：
  26
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  142
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-羟基苯并咪唑 在 劳森试剂 、 2,2'-联吡啶 、 sodium periodate 、 N-溴代丁二酰亚胺(NBS) 、 copper(l) iodide 、 四(三苯基膦)钯 、 硫酸 、 potassium tert-butylate 、 ammonium acetate 、 四丁基溴化铵 、 碘 、 potassium carbonate 、 sodium hydroxide 作用下， 以 四氢呋喃 、 四氯化碳 、 水 、 溶剂黄146 、 甲苯 为溶剂， 反应 72.0h， 生成 (E)-3-(4’-(bis(1,3-dihexyl-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)-[1,1’-biphenyl]-4-yl)-2-cyanoacrylic acid
  参考文献：
  名称：

  Cyclic Thiourea/Urea Functionalized Triphenylamine-Based Dyes for High-Performance Dye-Sensitized Solar Cells

  摘要：

  Six cyclic thiourea/urea functionalized triphenylamine-based dyes (AZ1-AZ6) containing 2-cyanoacrylic acid as an acceptor and various linkers (phenyl, biphenyl, and bithiophene) were synthesized. They exhibited high photovoltaic performance owing to an improved short-circuit photocurrent density (J(sc)) and open-circuit voltage (V-oc). Among them, AZ6 bearing a cyclic thiourea group and bithiophene linker showed the highest power conversion efficiency (PCE) up to 7.29%, which was comparable to that of N719 (PCE = 7.36%).

  DOI：

  10.1021/ol4001685

文献信息

• Cyclic Thiourea/Urea Functionalized Triphenylamine-Based Dyes for High-Performance Dye-Sensitized Solar Cells
  作者：Zhisheng Wu、Zhongwei An、Xinbing Chen、Pei Chen

  DOI：10.1021/ol4001685

  日期：2013.4.5

  Six cyclic thiourea/urea functionalized triphenylamine-based dyes (AZ1-AZ6) containing 2-cyanoacrylic acid as an acceptor and various linkers (phenyl, biphenyl, and bithiophene) were synthesized. They exhibited high photovoltaic performance owing to an improved short-circuit photocurrent density (J(sc)) and open-circuit voltage (V-oc). Among them, AZ6 bearing a cyclic thiourea group and bithiophene linker showed the highest power conversion efficiency (PCE) up to 7.29%, which was comparable to that of N719 (PCE = 7.36%).