9,10-bis((1,4-dimethyl-2-phenyl-1H-imidazol-5-yl)ethynyl)anthracene

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 9,10-bis((1,4-dimethyl-2-phenyl-1H-imidazol-5-yl)ethynyl)anthracene
• 英文别名: 5-[2-[10-[2-(3,5-Dimethyl-2-phenylimidazol-4-yl)ethynyl]anthracen-9-yl]ethynyl]-1,4-dimethyl-2-phenylimidazole；5-[2-[10-[2-(3,5-dimethyl-2-phenylimidazol-4-yl)ethynyl]anthracen-9-yl]ethynyl]-1,4-dimethyl-2-phenylimidazole
• 化学式: C₄₀H₃₀N₄
• 分子量: 566.705
• InChiKey: DUIHHKNVYAFGNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.8
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  35.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-甲基-2-苯基咪唑 在 四(三苯基膦)钯 18-冠醚-6 、 硫酸 、 potassium tert-butylate 、 碘 、 碘酸 、 silver(l) oxide 作用下， 以 四氢呋喃 、 水 、 溶剂黄146 为溶剂， 反应 32.0h， 生成 9,10-bis((1,4-dimethyl-2-phenyl-1H-imidazol-5-yl)ethynyl)anthracene
  参考文献：
  名称：

  Engineering Control over the Conformation of the Alkyne−Aryl Bond by the Introduction of Cationic Charge

  摘要：

  A novel arylene-ethynylene molecule has been synthesized. This molecule is more stable in a coplanar form than in a twisted form as in the cases of typical arylene-ethynylene molecules. When the cationic charge was introduced into the pi-conjugated system, the perpendicularly twisted form became more stable than the coplanar state. The conformational change was controlled by introduction and removal of cationic charge, confirmed by the absorption and fluorescence spectroscopy and DFT calculation.

  DOI：

  10.1021/ol7016966

文献信息

• Engineering Control over the Conformation of the Alkyne−Aryl Bond by the Introduction of Cationic Charge
  作者：Takashi Terashima、Takuya Nakashima、Tsuyoshi Kawai

  DOI：10.1021/ol7016966

  日期：2007.10.1

  A novel arylene-ethynylene molecule has been synthesized. This molecule is more stable in a coplanar form than in a twisted form as in the cases of typical arylene-ethynylene molecules. When the cationic charge was introduced into the pi-conjugated system, the perpendicularly twisted form became more stable than the coplanar state. The conformational change was controlled by introduction and removal of cationic charge, confirmed by the absorption and fluorescence spectroscopy and DFT calculation.