4,4',4'',4'''-(((1,4-phenylenebis(ethene-2,1-diyl))bis(benzene-2,1,4-triyl))tetrakis(ethyne-2,1-diyl))tetrakis(N,N-dimethylaniline) | 1038395-14-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4,4',4'',4'''-(((1,4-phenylenebis(ethene-2,1-diyl))bis(benzene-2,1,4-triyl))tetrakis(ethyne-2,1-diyl))tetrakis(N,N-dimethylaniline)
• CAS: 1038395-14-0
• 化学式: C₆₂H₅₄N₄
• 分子量: 855.138
• InChiKey: GAFQZAHLEMCEEO-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C
• 沸点：
  989.1±65.0 °C(predicted)
• 密度：
  1.21±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.89
• 重原子数：
  66.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  12.96
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1,4-bis((E)-2,5-diethynylstyryl)benzene 、 4-碘-N,N-二甲基苯胺 在 哌啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 作用下， 反应 24.0h， 以79%的产率得到4,4',4'',4'''-(((1,4-phenylenebis(ethene-2,1-diyl))bis(benzene-2,1,4-triyl))tetrakis(ethyne-2,1-diyl))tetrakis(N,N-dimethylaniline)
  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