2-(5-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopent-1-enyl)-5-methylthiophen-2-yl)thiophen-2-yl)thiophene | 1115247-94-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 2-(5-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopent-1-enyl)-5-methylthiophen-2-yl)thiophen-2-yl)thiophene
• 英文别名: 3-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
• CAS: 1115247-94-3
• 化学式: C₂₉H₁₈F₆S₄
• 分子量: 608.716
• InChiKey: HNXNEAWKBOTZAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  39
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2-(5-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopent-1-enyl)-5-methylthiophen-2-yl)thiophen-2-yl)thiophene 在 六氟磷酸钾 作用下， 以 乙腈 为溶剂， 以38%的产率得到3-[3,3,4,4,5,5-Hexafluoro-2-[5-[5-[5-[5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
  参考文献：
  名称：

  Photoswitchable Sexithiophene-Based Molecular Wires

  摘要：

  Photochromic sexithiophenes were prepared by oxidative electrochemical coupling of terthiophenes. The redox properties in the open state are typical of sexithiophenes. Ring closure of both photochromic units leads to a decrease in the energy of the LUMO orbitals with little affect on the energy of the HOMO orbitals. The photochemical tuning of the conjugation of a molecular wire is achieved by combining dithienylethene units with a sexithiophene.

  DOI：

  10.1021/ol8028059
• 作为产物：
  描述：

  5-溴-2,2-双噻吩 、 1-(5-chloro-2-methylthien-3-yl)-2-(2-methyl-5-phenylthien-3-yl)hexafluorocyclopentene 在 叔丁基锂 、 硼酸三丁酯 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙醚 、 正己烷 、 四氢呋喃 、 水 为溶剂， 反应 2.0h， 以44%的产率得到2-(5-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopent-1-enyl)-5-methylthiophen-2-yl)thiophen-2-yl)thiophene
  参考文献：
  名称：

  Photoswitchable Sexithiophene-Based Molecular Wires

  摘要：

  Photochromic sexithiophenes were prepared by oxidative electrochemical coupling of terthiophenes. The redox properties in the open state are typical of sexithiophenes. Ring closure of both photochromic units leads to a decrease in the energy of the LUMO orbitals with little affect on the energy of the HOMO orbitals. The photochemical tuning of the conjugation of a molecular wire is achieved by combining dithienylethene units with a sexithiophene.

  DOI：

  10.1021/ol8028059