3,3'-((1E,1'E)-(2,5-diiodo-1,4-phenylene)bis(ethene-2,1-diyl))bis(N,N-dibutylaniline) | 1453279-76-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3,3'-((1E,1'E)-(2,5-diiodo-1,4-phenylene)bis(ethene-2,1-diyl))bis(N,N-dibutylaniline)
• CAS: 1453279-76-9
• 化学式: C₃₈H₅₀I₂N₂
• 分子量: 788.637
• InChiKey: GGHNOXMQHREYRH-FLFKKZLDSA-N

物化性质

• 沸点：
  758.5±60.0 °C(predicted)
• 密度：
  1.373±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  12.05
• 重原子数：
  42.0
• 可旋转键数：
  18.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-叔-丁基苯基乙炔 、 3,3'-((1E,1'E)-(2,5-diiodo-1,4-phenylene)bis(ethene-2,1-diyl))bis(N,N-dibutylaniline) 在 copper(l) iodide 、 bis(triphenylphosphine)palladium(II) chloride 、 二异丙胺 作用下， 以 四氢呋喃 为溶剂， 反应 72.0h， 以62%的产率得到3-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-[3-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dibutylaniline
  参考文献：
  名称：

  The Photophysics of Pyridine-Derivatizedortho-,meta-, andpara-Dibutylamino Cruciforms

  摘要：

  AbstractThe photophysical properties of a series of para‐substituted donor–acceptor cruciform fluorophores (p1–4) were investigated and compared with their meta and ortho isomers (m1–4 and o1–4). The structural variations were found to have a significant effect on the solvatochromism, fluorescence quantum yields (Φfl), fluorescence lifetimes (τfl), and response upon addition of trifluoroacetic acid. The observed spectral shifts in absorption and emission caused by protonation of the cruciforms make them promising candidates as chemosensors. Additional computational studies provided more insight into the electronic structure of the systems.

  DOI：

  10.1002/chem.201300211
• 作为产物：
  描述：

  3-bromo-N,N-dibutylaniline 在 正丁基锂 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.5h， 生成 3,3'-((1E,1'E)-(2,5-diiodo-1,4-phenylene)bis(ethene-2,1-diyl))bis(N,N-dibutylaniline)
  参考文献：
  名称：

  The Photophysics of Pyridine-Derivatizedortho-,meta-, andpara-Dibutylamino Cruciforms

  摘要：

  AbstractThe photophysical properties of a series of para‐substituted donor–acceptor cruciform fluorophores (p1–4) were investigated and compared with their meta and ortho isomers (m1–4 and o1–4). The structural variations were found to have a significant effect on the solvatochromism, fluorescence quantum yields (Φfl), fluorescence lifetimes (τfl), and response upon addition of trifluoroacetic acid. The observed spectral shifts in absorption and emission caused by protonation of the cruciforms make them promising candidates as chemosensors. Additional computational studies provided more insight into the electronic structure of the systems.

  DOI：

  10.1002/chem.201300211