boron chelated 5-[3-hexylthiophen-2-yl]-1-[[5-[3-hexylthiophen-2-yl]-3-(2-hydroxyphenyl)-2H-isoindole-1-yl] methylene]-3-(2-hydroxyphenyl)-1H-isoindole | 1403246-38-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: boron chelated 5-[3-hexylthiophen-2-yl]-1-[[5-[3-hexylthiophen-2-yl]-3-(2-hydroxyphenyl)-2H-isoindole-1-yl] methylene]-3-(2-hydroxyphenyl)-1H-isoindole
• 英文别名: 12,22-Bis(3-hexylthiophen-2-yl)-2,32-dioxa-34-aza-33-azonia-1-boranuidanonacyclo[16.14.1.11,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-3,5,7,9,11,13,15,17,19(24),20,22,25(33),26,28,30-pentadecaene；12,22-bis(3-hexylthiophen-2-yl)-2,32-dioxa-34-aza-33-azonia-1-boranuidanonacyclo[16.14.1.11,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-3,5,7,9,11,13,15,17,19(24),20,22,25(33),26,28,30-pentadecaene
• CAS: 1403246-38-7
• 化学式: C₄₉H₄₅BN₂O₂S₂
• 分子量: 768.851
• InChiKey: BSUVHOPTDYMOAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.45
• 重原子数：
  56
• 可旋转键数：
  12
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  82.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-甲氧基亚苯基肼 在 四(三苯基膦)钯 、 三氟化硼乙醚 、 lead(IV) tetraacetate 、 三溴化硼 、 potassium carbonate 、 Ammonium hydroxide 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 水 、 溶剂黄146 、 甲苯 为溶剂， 反应 263.0h， 生成 boron chelated 5-[3-hexylthiophen-2-yl]-1-[[5-[3-hexylthiophen-2-yl]-3-(2-hydroxyphenyl)-2H-isoindole-1-yl] methylene]-3-(2-hydroxyphenyl)-1H-isoindole
  参考文献：
  名称：

  Near-Infrared Absorbing Boron-dibenzopyrromethenes that Serve As Light-Harvesting Sensitizers for Polymeric Solar Cells

  摘要：

  Hexylthiophene-conjugated boron-dibenzopyrromethenes with benzo[1,3,2]oxazaborinine rings, 1, that absorb near-infrared light with relatively high molecular extinction coefficients have been synthesized. The incorporation of 3-hexylthiophene-conjugated dye 1a at a blend ratio of 5 wt % into a polymeric solar cell based on a P3HT/indene-C-70 bisadduct (IC(70)BA) bulk heterojunction structure Improved power conversion efficiency from 3.7 to 4.3%. The present work suggests that well-defined near-infrared absorbing BODIPY analogues can potentially be used as photosensitizers in polymeric solar cells.

  DOI：

  10.1021/ol201770g

文献信息

• Near-Infrared Absorbing Boron-dibenzopyrromethenes that Serve As Light-Harvesting Sensitizers for Polymeric Solar Cells
  作者：Yuji Kubo、Kazuki Watanabe、Ryuhei Nishiyabu、Rieko Hata、Akinori Murakami、Takayuki Shoda、Hitoshi Ota

  DOI：10.1021/ol201770g

  日期：2011.9.2

  Hexylthiophene-conjugated boron-dibenzopyrromethenes with benzo[1,3,2]oxazaborinine rings, 1, that absorb near-infrared light with relatively high molecular extinction coefficients have been synthesized. The incorporation of 3-hexylthiophene-conjugated dye 1a at a blend ratio of 5 wt % into a polymeric solar cell based on a P3HT/indene-C-70 bisadduct (IC(70)BA) bulk heterojunction structure Improved power conversion efficiency from 3.7 to 4.3%. The present work suggests that well-defined near-infrared absorbing BODIPY analogues can potentially be used as photosensitizers in polymeric solar cells.