2-{4-[4-(N,N-dimethylamino)phenylethynyl]phenyl}-1-methyl-1H-imidazole-4,5-dicarbonitrile | 1223435-22-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-{4-[4-(N,N-dimethylamino)phenylethynyl]phenyl}-1-methyl-1H-imidazole-4,5-dicarbonitrile
• 英文别名: 2-(4-(4-N,N-dimethylaminophenylethynyl)phenyl)-1-methylimidazole-4,5-dicarbonitrile；2-[4-[2-[4-(Dimethylamino)phenyl]ethynyl]phenyl]-1-methylimidazole-4,5-dicarbonitrile；2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]-1-methylimidazole-4,5-dicarbonitrile
• CAS: 1223435-22-0
• 化学式: C₂₂H₁₇N₅
• 分子量: 351.41
• InChiKey: XYKQLUOUJPKKQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  68.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(4-{[4-(N,N-dimethylamino)phenyl]ethynyl}phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 、 2-溴-1-甲基-1H-咪唑-4,5-二甲腈 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 12.0h， 以76%的产率得到2-{4-[4-(N,N-dimethylamino)phenylethynyl]phenyl}-1-methyl-1H-imidazole-4,5-dicarbonitrile
  参考文献：
  名称：

  Push-pull molecules with a systematically extended π-conjugated system featuring 4,5-dicyanoimidazole

  摘要：

  Eighteen chromophores featuring 4,5-dicyanoimidazole as an acceptor moiety, a systematically enlarged pi-conjugated spacer and methoxy and N,N-dimethylamino groups as donors were synthesised and characterised by X-ray analysis, electrochemistry, UV-Vis and fluorescence spectroscopy whilst NLO properties were calculated Quantitative relationships between measured properties and structural features of the chromophores were also evaluated (C) 2009 Elsevier Ltd. All rights reserved

  DOI：

  10.1016/j.dyepig.2009.10.004