2-[[4-[10-[7-(2,2-Dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile | 1331742-88-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 英文名称: 2-[[4-[10-[7-(2,2-Dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• 英文别名: 2-[[4-[10-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• CAS: 1331742-88-1
• 化学式: C₄₄H₄₂N₈S₄Si
• 分子量: 839.221
• InChiKey: CFQHRVHPGAQEAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.28
• 重原子数：
  57
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  260
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  5,5'-二溴-3,3'-二辛基硅烷亚基-2,2'-联噻吩 、 7-溴-4-醛基苯并[C][1,2,5]噻二唑 在 aluminum oxide 、 正丁基锂 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 13.5h， 生成 2-[[4-[10-[7-(2,2-Dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
  参考文献：
  名称：

  New A-A-D-A-A-Type Electron Donors for Small Molecule Organic Solar Cells

  摘要：

  Two A-A-D-A-A-type molecules (BCNDTS and BDCDTS), where two terminal electron-withdrawing cyano or dicyanovinylene moieties are connected to a central dithienosilole core through another electron-accepting 2,1,3-benzothiadiazole block, have been synthesized, characterized, and employed as electron donors for small molecule organic solar cells. Vacuum-deposited bilayer and planar mixed heterojunction devices based on BCNDTS and fullerene acceptors (C-60 or C-70) exhibited decent power conversion efficiencies of 2.3% and 3.7%, respectively.

  DOI：

  10.1021/ol2021077

文献信息

• New A-A-D-A-A-Type Electron Donors for Small Molecule Organic Solar Cells
  作者：Li-Yen Lin、Chih-Wei Lu、Wei-Ching Huang、Yi-Hong Chen、Hao-Wu Lin、Ken-Tsung Wong

  DOI：10.1021/ol2021077

  日期：2011.9.16

  Two A-A-D-A-A-type molecules (BCNDTS and BDCDTS), where two terminal electron-withdrawing cyano or dicyanovinylene moieties are connected to a central dithienosilole core through another electron-accepting 2,1,3-benzothiadiazole block, have been synthesized, characterized, and employed as electron donors for small molecule organic solar cells. Vacuum-deposited bilayer and planar mixed heterojunction devices based on BCNDTS and fullerene acceptors (C-60 or C-70) exhibited decent power conversion efficiencies of 2.3% and 3.7%, respectively.