1,2-Didodecoxy-4-ethynyl-5-(2-phenylethynyl)benzene | 1066856-05-0

• 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-Didodecoxy-4-ethynyl-5-(2-phenylethynyl)benzene
• CAS: 1066856-05-0
• 化学式: C₄₀H₅₈O₂
• 分子量: 570.899
• InChiKey: MIPZKGJAJBMMFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.3
• 重原子数：
  42
• 可旋转键数：
  27
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,4-二碘苯 、 1,2-Didodecoxy-4-ethynyl-5-(2-phenylethynyl)benzene 在 copper(l) iodide 、 四(三苯基膦)钯 、 二异丙胺 作用下， 反应 2.0h， 以88%的产率得到1-[2-[4-[2-[4,5-Didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)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：

  4-(4,5-bis(dodecycloxy)-2-(phenylethynyl)phenyl)-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， 以83%的产率得到1,2-Didodecoxy-4-ethynyl-5-(2-phenylethynyl)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