4,4'-[{9-[4-(trifluoromethyl)phenyl]-9H-carbazole-2,7-diyl}bis(ethyne-2,1-diyl)]bis(N,N-diphenylaniline) | 1262305-76-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,4'-[{9-[4-(trifluoromethyl)phenyl]-9H-carbazole-2,7-diyl}bis(ethyne-2,1-diyl)]bis(N,N-diphenylaniline)
• 英文别名: N,N-diphenyl-4-[2-[7-[2-[4-(N-phenylanilino)phenyl]ethynyl]-9-[4-(trifluoromethyl)phenyl]carbazol-2-yl]ethynyl]aniline
• CAS: 1262305-76-9
• 化学式: C₅₉H₃₈F₃N₃
• 分子量: 845.966
• InChiKey: QLUUTAZBDQJRKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.4
• 重原子数：
  65
• 可旋转键数：
  11
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  11.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,7-Dibromo-9-[4-(trifluoromethyl)phenyl]carbazole 、 4-乙炔基三苯胺 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 N,N-二异丙基乙胺 、 三苯基膦 作用下， 反应 6.0h， 以78%的产率得到4,4'-[{9-[4-(trifluoromethyl)phenyl]-9H-carbazole-2,7-diyl}bis(ethyne-2,1-diyl)]bis(N,N-diphenylaniline)
  参考文献：
  名称：

  Synthesis and computational studies of diphenylamine donor-carbazole linker-based donor–acceptor compounds

  摘要：

  The design, synthesis, and electronic spectra of a novel series of organic diphenylamine donor-carbazole linker-based donor-acceptor compounds are reported. The low-lying electronic transitions in these compounds are investigated using a combination of conventional steady-state absorption spectroscopy and tools of computational photochemistry. The electronic transitions were found to depend both on the nature of the acceptor moiety and the presence/absence of a carbazole linker, not affected by the presence of the trifluoromethlyphenyl group in all the reported DA compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.10.050

文献信息

• Synthesis and computational studies of diphenylamine donor-carbazole linker-based donor–acceptor compounds
  作者：Krishna Panthi、Patrick Z. El-Khoury、Alexander N. Tarnovsky、Thomas H. Kinstle

  DOI：10.1016/j.tet.2010.10.050

  日期：2010.12

  The design, synthesis, and electronic spectra of a novel series of organic diphenylamine donor-carbazole linker-based donor-acceptor compounds are reported. The low-lying electronic transitions in these compounds are investigated using a combination of conventional steady-state absorption spectroscopy and tools of computational photochemistry. The electronic transitions were found to depend both on the nature of the acceptor moiety and the presence/absence of a carbazole linker, not affected by the presence of the trifluoromethlyphenyl group in all the reported DA compounds. (C) 2010 Elsevier Ltd. All rights reserved.