2-(3,5-difluoro-4-(2-octyldodecyloxy)phenyl)-4,9-bis(5'-hexyl-2,2'-bithiophen-5-yl)-6,7-bis(3-methoxyphenyl)-2H-triazolo[4,5-g]quinoxaline | 1293342-29-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(3,5-difluoro-4-(2-octyldodecyloxy)phenyl)-4,9-bis(5'-hexyl-2,2'-bithiophen-5-yl)-6,7-bis(3-methoxyphenyl)-2H-triazolo[4,5-g]quinoxaline
• 英文别名: 2-[3,5-Difluoro-4-(2-octyldodecoxy)phenyl]-4,9-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-6,7-bis(3-methoxyphenyl)triazolo[4,5-g]quinoxaline；2-[3,5-difluoro-4-(2-octyldodecoxy)phenyl]-4,9-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-6,7-bis(3-methoxyphenyl)triazolo[4,5-g]quinoxaline
• CAS: 1293342-29-6
• 化学式: C₇₆H₉₁F₂N₅O₃S₄
• 分子量: 1288.85
• InChiKey: MDAVWFOZYFFOQM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.8
• 重原子数：
  90
• 可旋转键数：
  38
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  197
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  4,7-dibromo-2-(3,4,5-trifluorophenyl)-2H-benzotriazole 在 sodium nitrate 、 四(三苯基膦)钯 、 硫酸 、 甲基三辛基氯化铵 、 铁粉 、 sodium hydride 、 sodium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 、 水 、 溶剂黄146 、 甲苯 、 mineral oil 为溶剂， 反应 212.67h， 生成 2-(3,5-difluoro-4-(2-octyldodecyloxy)phenyl)-4,9-bis(5'-hexyl-2,2'-bithiophen-5-yl)-6,7-bis(3-methoxyphenyl)-2H-triazolo[4,5-g]quinoxaline
  参考文献：
  名称：

  Thiophene-2-aryl-2H-benzotriazole-thiophene Oligomers with Adjustable Electronic Properties

  摘要：

  The synthesis and the optical and electrochemical properties of 2-aryl-2H-benzotriazole based thiophene oligomers with chemical modifications either on the phenyl side group or on the backbone are presented. All data, supported by DFT calculations, show that modification on the backbone has a major impact on the electronic properties while the side groups can fine-tune the electronic properties. In addition, one compound exhibits a thermotropic mesophase.

  DOI：

  10.1021/ol2005853

文献信息

• Thiophene-2-aryl-2<i>H</i>-benzotriazole-thiophene Oligomers with Adjustable Electronic Properties
  作者：Felix M. Pasker、Stephan M. Le Blanc、Gregor Schnakenburg、Sigurd Höger

  DOI：10.1021/ol2005853

  日期：2011.5.6

  The synthesis and the optical and electrochemical properties of 2-aryl-2H-benzotriazole based thiophene oligomers with chemical modifications either on the phenyl side group or on the backbone are presented. All data, supported by DFT calculations, show that modification on the backbone has a major impact on the electronic properties while the side groups can fine-tune the electronic properties. In addition, one compound exhibits a thermotropic mesophase.