4-({7-(diphenylamino)-9-[4-(trifluoromethyl)-phenyl]-9H-carbazol-2-yl}ethynyl)benzaldehyde | 1262305-77-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-({7-(diphenylamino)-9-[4-(trifluoromethyl)-phenyl]-9H-carbazol-2-yl}ethynyl)benzaldehyde
• 英文别名: 4-[2-[7-(N-phenylanilino)-9-[4-(trifluoromethyl)phenyl]carbazol-2-yl]ethynyl]benzaldehyde
• CAS: 1262305-77-0
• 化学式: C₄₀H₂₅F₃N₂O
• 分子量: 606.647
• InChiKey: MSFDAFNXUIPMSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.6
• 重原子数：
  46
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  25.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-({7-(diphenylamino)-9-[4-(trifluoromethyl)-phenyl]-9H-carbazol-2-yl}ethynyl)benzaldehyde 、 丙二腈 在 aluminum oxide 作用下， 以 甲苯 为溶剂， 反应 5.0h， 以82%的产率得到[4-({7-(diphenylamino)-9-[4-(trifluoromethyl)phenyl]-9H-carbazol-2-yl}ethynyl)benzylidene]malononitrile
  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
• 作为产物：
  描述：

  4-(2-(7-bromo-9-(4-(trifluoromethyl)phenyl)-9H-carbazol-2-yl)ethynyl)benzaldehyde 、 二苯胺 在 三叔丁基膦 、 palladium diacetate 、 caesium carbonate 作用下， 以 甲苯 为溶剂， 反应 10.0h， 以77%的产率得到4-({7-(diphenylamino)-9-[4-(trifluoromethyl)-phenyl]-9H-carbazol-2-yl}ethynyl)benzaldehyde
  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.