5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-4'-(4-acetylthiophenyl)-2,2':6',2''-terpyridine | 1221421-09-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-4'-(4-acetylthiophenyl)-2,2':6',2''-terpyridine
• CAS: 1221421-09-5
• 化学式: C₅₁H₅₇N₃OS
• 分子量: 760.099
• InChiKey: RBCUBLKYMLTUEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.04
• 重原子数：
  56.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55.74
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-4'-(4-acetylthiophenyl)-2,2':6',2''-terpyridine 在 二乙胺 作用下， 以 氯仿 为溶剂， 反应 0.83h， 以52.8%的产率得到4',4''''-(dithiodi-4,1-phenylene)bis{5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-2,2':6',2''-terpyridine}
  参考文献：
  名称：

  Surface Junction Effects on the Electron Conduction of Molecular Wires

  摘要：

  Surface junction effects on the electron conduction of p-phenylene-bridged bis(terpyridine)iron oligomers terminated with a ferrocene moiety were quantitatively analyzed by employing three different surface-anchoring terpyridine ligands. The dependence of the electron-transfer rate constant for oxidation of the ferrocene moiety, on the distance between the electrode surface and the ferrocene moiety, x, showed that the attenuation factor, beta(d), which indicates the degree of reduction of k(et) with x, was similar to 0.018 in all cases. However, the absolute k(et) value depended strongly on both electronic and steric factors of the surface-anchoring ligand.

  DOI：

  10.1021/ja910462x
• 作为产物：
  描述：

  5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-4'-(4-methylthiophenyl)-2,2':6',2''-terpyridine 、 乙酰氯 在 sodium thiomethoxide 作用下， 以 异丁酰胺 为溶剂， 反应 17.0h， 以98%的产率得到5,5''-bis[3,5-bis(1,1-dimethylethyl)phenyl]-4'-(4-acetylthiophenyl)-2,2':6',2''-terpyridine
  参考文献：
  名称：

  Surface Junction Effects on the Electron Conduction of Molecular Wires

  摘要：

  Surface junction effects on the electron conduction of p-phenylene-bridged bis(terpyridine)iron oligomers terminated with a ferrocene moiety were quantitatively analyzed by employing three different surface-anchoring terpyridine ligands. The dependence of the electron-transfer rate constant for oxidation of the ferrocene moiety, on the distance between the electrode surface and the ferrocene moiety, x, showed that the attenuation factor, beta(d), which indicates the degree of reduction of k(et) with x, was similar to 0.018 in all cases. However, the absolute k(et) value depended strongly on both electronic and steric factors of the surface-anchoring ligand.

  DOI：

  10.1021/ja910462x