dihexyl 2-((4-ethynyl-2,5-bis(hexyloxy)phenyl)ethynyl)terephthalate | 1034497-25-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: dihexyl 2-((4-ethynyl-2,5-bis(hexyloxy)phenyl)ethynyl)terephthalate
• CAS: 1034497-25-0
• 化学式: C₄₂H₅₈O₆
• 分子量: 658.919
• InChiKey: CQGUCGMCXFFCBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.46
• 重原子数：
  48.0
• 可旋转键数：
  24.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  71.06
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  dihexyl 2-((4-ethynyl-2,5-bis(hexyloxy)phenyl)ethynyl)terephthalate 、 tetrahexyl 5,5'-((2,5-bis(hexyloxy)-1,4-phenylene)bis(ethyne-2,1-diyl))bis(2-iodoterephthalate) 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 反应 24.0h， 以84%的产率得到Dihexyl 2-[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-5-[2-[4-[2-[4-[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzene-1,4-dicarboxylate
  参考文献：
  名称：

  Oligo(p-phenyleneethynylene)s with Hydrogen-Bonded Coplanar Conformation

  摘要：

  A series of monodispersed oligo(p-phenyleneethynylene)s were synthesized bearing intramolecular hydrogen bonds between side chains of adjacent phenylene units in the backbone. Thus, all repeating units of the molecules are constrained in a coplanar orientation. Such planarized conformation is considered favorable for single-molecule conductance. Photophysical characterization results show narrowed bandgaps and extended conjugation lengths, consistent with a rigid, planar backbone framework as a result of intramolecular hydrogen bonding.

  DOI：

  10.1021/ol800753z
• 作为产物：
  描述：

  dihexyl 2-iodoterephthalate 、 1,4-diethynyl-2,5-bis-hexyloxy-benzene 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 反应 4.0h， 以47%的产率得到dihexyl 2-((4-ethynyl-2,5-bis(hexyloxy)phenyl)ethynyl)terephthalate
  参考文献：
  名称：

  Oligo(p-phenyleneethynylene)s with Hydrogen-Bonded Coplanar Conformation

  摘要：

  A series of monodispersed oligo(p-phenyleneethynylene)s were synthesized bearing intramolecular hydrogen bonds between side chains of adjacent phenylene units in the backbone. Thus, all repeating units of the molecules are constrained in a coplanar orientation. Such planarized conformation is considered favorable for single-molecule conductance. Photophysical characterization results show narrowed bandgaps and extended conjugation lengths, consistent with a rigid, planar backbone framework as a result of intramolecular hydrogen bonding.

  DOI：

  10.1021/ol800753z