6,7-bis(5-octylthiophen-2-yl)-4,9-bis(thiophen-2-ylethynyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline | 1268697-59-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 6,7-bis(5-octylthiophen-2-yl)-4,9-bis(thiophen-2-ylethynyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• 英文别名: 6,7-Bis(5-octylthiophen-2-yl)-4,9-bis(2-thiophen-2-ylethynyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline；6,7-bis(5-octylthiophen-2-yl)-4,9-bis(2-thiophen-2-ylethynyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• CAS: 1268697-59-1
• 化学式: C₄₄H₄₄N₄S₅
• 分子量: 789.19
• InChiKey: NGONOPBYUPKILI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.1
• 重原子数：
  53
• 可旋转键数：
  20
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  193
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-正辛基噻吩 在 吡啶 、 aluminum (III) chloride 、 copper(l) iodide 、 四(三苯基膦)钯 、 溶剂黄146 、 二异丙胺 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 反应 2.75h， 生成 6,7-bis(5-octylthiophen-2-yl)-4,9-bis(thiophen-2-ylethynyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
  参考文献：
  名称：

  Thiadiazoloquinoxalines: Tuning Physical Properties through Smart Synthesis

  摘要：

  The synthesis of pi-conjugated acceptors based on thiadiazoloquinoxaline (TQ) derivatives is described. Apart from reporting on the functionalization of the TQ core, the influence of the substituents was studied by UV-vis absorption and emission spectroscopy, cyclic voltammetry measurements, and DFT calculations. By changing the donor as well as the pi-spacer, a fine-tuning of the photo- and electrochemical properties was achieved.

  DOI：

  10.1021/ol200250e

文献信息

• Thiadiazoloquinoxalines: Tuning Physical Properties through Smart Synthesis
  作者：Timea Dallos、Manuel Hamburger、Martin Baumgarten

  DOI：10.1021/ol200250e

  日期：2011.4.15

  The synthesis of pi-conjugated acceptors based on thiadiazoloquinoxaline (TQ) derivatives is described. Apart from reporting on the functionalization of the TQ core, the influence of the substituents was studied by UV-vis absorption and emission spectroscopy, cyclic voltammetry measurements, and DFT calculations. By changing the donor as well as the pi-spacer, a fine-tuning of the photo- and electrochemical properties was achieved.