1-(2,5-dibutoxy-4-ethynylphenyl)-2-(2,5-dibutoxy-4-(2-(trimethylsilyl)ethynyl)phenyl)ethyne | 1454794-32-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(2,5-dibutoxy-4-ethynylphenyl)-2-(2,5-dibutoxy-4-(2-(trimethylsilyl)ethynyl)phenyl)ethyne
• CAS: 1454794-32-1
• 化学式: C₃₇H₅₀O₄Si
• 分子量: 586.887
• InChiKey: GYNVGVSJZQQVJG-UHFFFAOYSA-N

物化性质

• 沸点：
  668.3±55.0 °C(predicted)
• 密度：
  1.04±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.01
• 重原子数：
  42.0
• 可旋转键数：
  16.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(2,5-dibutoxy-4-ethynylphenyl)-2-(2,5-dibutoxy-4-(2-(trimethylsilyl)ethynyl)phenyl)ethyne 在 copper(l) iodide 、 四(三苯基膦)钯 、 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.5h， 生成 1,2-bis(2,5-dibutoxy-4-(2-(2,5-dibutoxy-4-(2-(trimethylsilyl)-ethynyl)phenyl)ethynyl)phenyl)ethyne
  参考文献：
  名称：

  Evaluation of the β Value of the Phenylene Ethynylene Unit by Probing the Exchange Interaction between Two Nitronyl Nitroxides

  摘要：

  A series of nitronyl nitroxide radicals having different lengths of phenylene ethynylene molecular wire were synthesized to investigate the decay constant of p-phenylene ethynylene. By the measurement and simulation of the ESR spectra of the biradicals, it was found that the exchange interaction decreased with a decay constant (beta) of 039 angstrom(-1) as the length of the molecule increased. This result indicates that the spin-spin exchange interaction between neutral radicals has a decay constant similar to that of the molecular conductance. This value of the decay constant indicates that a hopping mechanism does not take place in the measurement of the exchange interaction between neutral radicals even when the molecular wire has enough length to show hopping conduction of electrons.

  DOI：

  10.1021/jo4015062
• 作为产物：
  描述：

  1,4-二丁氧基-2-碘-5-(2-(三甲基甲硅烷基)乙炔基)苯 、 1,4-二(乙炔基)-2,5-二(丁氧基)苯 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以21%的产率得到1-(2,5-dibutoxy-4-ethynylphenyl)-2-(2,5-dibutoxy-4-(2-(trimethylsilyl)ethynyl)phenyl)ethyne
  参考文献：
  名称：

  Evaluation of the β Value of the Phenylene Ethynylene Unit by Probing the Exchange Interaction between Two Nitronyl Nitroxides

  摘要：

  A series of nitronyl nitroxide radicals having different lengths of phenylene ethynylene molecular wire were synthesized to investigate the decay constant of p-phenylene ethynylene. By the measurement and simulation of the ESR spectra of the biradicals, it was found that the exchange interaction decreased with a decay constant (beta) of 039 angstrom(-1) as the length of the molecule increased. This result indicates that the spin-spin exchange interaction between neutral radicals has a decay constant similar to that of the molecular conductance. This value of the decay constant indicates that a hopping mechanism does not take place in the measurement of the exchange interaction between neutral radicals even when the molecular wire has enough length to show hopping conduction of electrons.

  DOI：

  10.1021/jo4015062