7,7''-diethynyl-10,10',10''-trihexyl-10H,10'H,10''H-[3,3',7',3'']terphenothiazine | 1204226-08-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 7,7''-diethynyl-10,10',10''-trihexyl-10H,10'H,10''H-[3,3',7',3'']terphenothiazine
• CAS: 1204226-08-3
• 化学式: C₅₈H₅₉N₃S₃
• 分子量: 894.325
• InChiKey: ZNRXVHHKJZXTGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.53
• 重原子数：
  64.0
• 可旋转键数：
  17.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  9.72
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-乙酰巯基-4-碘苯 、 7,7''-diethynyl-10,10',10''-trihexyl-10H,10'H,10''H-[3,3',7',3'']terphenothiazine 在 四(三苯基膦)钯 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 120.0h， 以28%的产率得到thioacetic acid S-{4-[7''-(4-acetylsulfanylphenylethynyl)-10,10',10''-trihexyl-10H,10'H,10''H-[3,3',7',3'']terphenothiazin-7-ylethynyl]phenyl} ester
  参考文献：
  名称：

  Synthesis, Electronic Properties, and Self-Assembly on Au{111} of Thiolated Phenylethynyl Phenothiazines

  摘要：

  Thiolated phenylethynyl phenothiazines can be regarded as redox-active "alligator clips". They are readily synthesized from ethynyl phenothiazines and show intense blue-green luminescence upon ultraviolet (UV) excitation. Cyclic voltammetry reveals reversible oxidation, also after the chemisorption of in Situ liberated thiols on gold electrodes. The chemisorption on Au{111} was studied by ellipsometry, contact angle measurements, X-ray photoelectron spectroscopy, and infrared reflection absorption spectroscopy, and the obtained data support the formation of self-assembled monolayers, depending on the structure of the Substrates. These findings classify them as promising candidates for molecular wires switchable by redox manipulation.

  DOI：

  10.1021/cm901514t