| 1034497-19-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1034497-19-2
• 化学式: C₆₂H₈₂I₂N₂O₁₀
• 分子量: 1269.15
• InChiKey: SGGHIWXBKZITAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.68
• 重原子数：
  76.0
• 可旋转键数：
  34.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  163.4
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  、 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 36.0h， 以73%的产率得到Dihexyl 2-[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]-5-[2-[4-[2-[4-[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]-2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]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 2,5-diiodoterephthalate 、 N,N'-(2,5-diethynyl-1,4-phenylene)dihexanamide 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 5.0h， 以42%的产率得到
  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