4,4'-((1,4-phenylenebis(ethyne-2,1-diyl))bis(4,5-bis(dodecyloxy)-2,1-phenylene))bis(2-methylbut-3-yn-2-ol) | 1066856-28-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4,4'-((1,4-phenylenebis(ethyne-2,1-diyl))bis(4,5-bis(dodecyloxy)-2,1-phenylene))bis(2-methylbut-3-yn-2-ol)
• CAS: 1066856-28-7
• 化学式: C₈₀H₁₂₂O₆
• 分子量: 1179.85
• InChiKey: YRDBDIZHOGMNJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.93
• 重原子数：
  86.0
• 可旋转键数：
  48.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  77.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4,4'-((1,4-phenylenebis(ethyne-2,1-diyl))bis(4,5-bis(dodecyloxy)-2,1-phenylene))bis(2-methylbut-3-yn-2-ol) 在 氢氧化钾 、 盐酸 、 水 作用下， 以 甲苯 、 Petroleum ether 为溶剂， 反应 2.5h， 以77%的产率得到1,4-bis((4,5-bis(dodecyloxy)-2-ethynylphenyl)ethynyl)benzene
  参考文献：
  名称：

  Folding a Conjugated Chain: Oligo(o-phenyleneethynylene-alt-p-phenyleneethynylene)

  摘要：

  An oligo(o-phenyleneethynylene-alt-p-phenyleneethynylene) was synthesized to create a conjugated molecule capable of adopting a helical secondary structure. A special feature of such a folded molecule is that the effective directions of energy/charge transport via covalent conjugation and through pi-pi stacking are converged to be along the helix axis. The transition from random conformations to the helix, driven by solvophobic and aromatic stacking interactions, was controlled by solvent properties. UV-vis and fluorescence spectroscopies gave supportive evidence for the folding process.

  DOI：

  10.1021/ol801677s
• 作为产物：
  描述：

  1,4-二碘苯 、 4-(4,5-bis(dodecycloxy)-2-ethynylphenyl)-2-methylbut-3-yn-2-ol 在 copper(l) iodide 、 四(三苯基膦)钯 、 二异丙胺 作用下， 以84%的产率得到4,4'-((1,4-phenylenebis(ethyne-2,1-diyl))bis(4,5-bis(dodecyloxy)-2,1-phenylene))bis(2-methylbut-3-yn-2-ol)
  参考文献：
  名称：

  Folding a Conjugated Chain: Oligo(o-phenyleneethynylene-alt-p-phenyleneethynylene)

  摘要：

  An oligo(o-phenyleneethynylene-alt-p-phenyleneethynylene) was synthesized to create a conjugated molecule capable of adopting a helical secondary structure. A special feature of such a folded molecule is that the effective directions of energy/charge transport via covalent conjugation and through pi-pi stacking are converged to be along the helix axis. The transition from random conformations to the helix, driven by solvophobic and aromatic stacking interactions, was controlled by solvent properties. UV-vis and fluorescence spectroscopies gave supportive evidence for the folding process.

  DOI：

  10.1021/ol801677s