4-((4-((4-bromo-2-formylphenyl)ethynyl)-2,5-bis(decyloxy)phenyl)ethynyl)benzonitrile | 1263055-59-9

• 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-((4-bromo-2-formylphenyl)ethynyl)-2,5-bis(decyloxy)phenyl)ethynyl)benzonitrile
• CAS: 1263055-59-9
• 化学式: C₄₄H₅₂BrNO₃
• 分子量: 722.806
• InChiKey: CNCQDGIXDAWBBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.97
• 重原子数：
  49.0
• 可旋转键数：
  21.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  59.32
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,4-bis(decyloxy)-2-ethynyl-5-((4-methoxyphenyl)ethynyl)benzene 、 4-((4-((4-bromo-2-formylphenyl)ethynyl)-2,5-bis(decyloxy)phenyl)ethynyl)benzonitrile 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 反应 7.08h， 以80%的产率得到4-((4-((4-((2,5-bis(decyloxy)-4-((4-methoxyphenyl)ethynyl)phenyl)ethynyl)-2-formylphenyl)ethynyl)-2,5-bis(decyloxy)phenyl)ethynyl)benzonitrile
  参考文献：
  名称：

  OPE/OPV H-mers: synthesis, electronic properties, and spectroscopic responses to binding with transition metal ions

  摘要：

  A new type of structurally defined H-shaped OPE/OPV co-oligomers (termed H-mers) functionalized with various donor and/or acceptor end groups was synthesized by iterative Sonogashira coupling and Horner-Wadsworth-Emmons (HWE) reactions. Electronic substitution effects on the H-mer backbone were investigated by UV-vis absorption and fluorescence spectroscopy. Some H-mers were found to show spectral responses upon binding to an acid (TFA) or transition metal ions, revealing the applicability of H-mers in the field of chromophore and fluorophore based chemosensors. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.11.012
• 作为产物：
  描述：

  2-氨基-5-溴苯甲酸 在 盐酸 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 重铬酸吡啶 、 硫酸 、 二异丁基氢化铝 、 三乙胺 、 sodium hydroxide 、 sodium nitrite 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 9.91h， 生成 4-((4-((4-bromo-2-formylphenyl)ethynyl)-2,5-bis(decyloxy)phenyl)ethynyl)benzonitrile
  参考文献：
  名称：

  OPE/OPV H-mers: synthesis, electronic properties, and spectroscopic responses to binding with transition metal ions

  摘要：

  A new type of structurally defined H-shaped OPE/OPV co-oligomers (termed H-mers) functionalized with various donor and/or acceptor end groups was synthesized by iterative Sonogashira coupling and Horner-Wadsworth-Emmons (HWE) reactions. Electronic substitution effects on the H-mer backbone were investigated by UV-vis absorption and fluorescence spectroscopy. Some H-mers were found to show spectral responses upon binding to an acid (TFA) or transition metal ions, revealing the applicability of H-mers in the field of chromophore and fluorophore based chemosensors. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.11.012