dimethyl 2,2'-((((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(4-((triisopropylsilyl)ethynyl)-3,1-phenylene))bis(ethyne-2,1-diyl))dibenzoate | 1038395-19-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: dimethyl 2,2'-((((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(4-((triisopropylsilyl)ethynyl)-3,1-phenylene))bis(ethyne-2,1-diyl))dibenzoate
• CAS: 1038395-19-5
• 化学式: C₆₄H₇₀O₄Si₂
• 分子量: 959.428
• InChiKey: BBVYFZICHZBWAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.54
• 重原子数：
  70.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  dimethyl 2,2'-((((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(4-((triisopropylsilyl)ethynyl)-3,1-phenylene))bis(ethyne-2,1-diyl))dibenzoate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 0.08h， 以91%的产率得到dimethyl 2,2'-((((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(4-ethynyl-3,1-phenylene))bis(ethyne-2,1-diyl))dibenzoate
  参考文献：
  名称：

  H-Shaped OPE/OPV Oligomers: A New Member of 2D-Conjugated Fluorophore Cores

  摘要：

  A new class of two-dimensional (2D), pi-conjugated, skewed H-shaped co-oligomers of phenylene vinylene and phenylene ethynylene (11a-d, termed H-mers) were synthesized using Sonogashira coupling and Wittig-Horner reactions as the key steps. Electronic and spectroscopic properties of the H-mers were investigated by UV-vis absorption, fluorescence spectroscopic techniques, and ab initio calculations (HF/321G). Two amino-containing functional H-mers (11b and 11d) were found to exhibit appealing fluorescence sensitivity to selected Bronsted acids and transition-metal ions.

  DOI：

  10.1021/ol8009623
• 作为产物：
  描述：

  1,4-bis((E)-5-ethynyl-2-((triisopropylsilyl)ethynyl)styryl)benzene 、 2-碘苯甲酸甲酯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 反应 12.08h， 以76%的产率得到dimethyl 2,2'-((((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(4-((triisopropylsilyl)ethynyl)-3,1-phenylene))bis(ethyne-2,1-diyl))dibenzoate
  参考文献：
  名称：

  H-Shaped OPE/OPV Oligomers: A New Member of 2D-Conjugated Fluorophore Cores

  摘要：

  A new class of two-dimensional (2D), pi-conjugated, skewed H-shaped co-oligomers of phenylene vinylene and phenylene ethynylene (11a-d, termed H-mers) were synthesized using Sonogashira coupling and Wittig-Horner reactions as the key steps. Electronic and spectroscopic properties of the H-mers were investigated by UV-vis absorption, fluorescence spectroscopic techniques, and ab initio calculations (HF/321G). Two amino-containing functional H-mers (11b and 11d) were found to exhibit appealing fluorescence sensitivity to selected Bronsted acids and transition-metal ions.

  DOI：

  10.1021/ol8009623