2-[[5-[[5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]thiophen-2-yl]methylidene]propanedinitrile | 1339959-52-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2-[[5-[[5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]thiophen-2-yl]methylidene]propanedinitrile
• 英文别名: 2-[[5-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]thiophen-2-yl]methylidene]propanedinitrile
• CAS: 1339959-52-2
• 化学式: C₁₈H₁₀N₂S₉
• 分子量: 542.885
• InChiKey: LCMLNIFSEGNMEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  278
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2,5-噻吩二甲醛 、 5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[diethoxy(oxido)phosphaniumyl]-[1,3]dithiolo[4,5-d][1,3]dithiole 在 ammonium acetate 、 溶剂黄146 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 2.0h， 生成 2-[[5-[[5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]thiophen-2-yl]methylidene]propanedinitrile
  参考文献：
  名称：

  Synthesis and Properties of a New Donor-Acceptor Diad Composed of DT-TTF and Dicyanomethylidene Group

  摘要：

  Several derivatives of a new donor-acceptor diad 1 composed of DT-TTF and dicyanomethylidene group were synthesized. The IR spectra of 1 demonstrated considerable contribution of a polarized structure. Electronic spectra and molecular orbital calculation suggested that the absorption maximum of 1 was due to NHOMO-LUMO transition. Cyclic voltammetry revealed that the compound 1 exhibited three-stage of oxidation and one-stage of reduction processes. The bis(methylthio)-substitudted derivative 1a exhibited conductivity of 10(-6) S cm(-1) in spite of a single-component material.

  DOI：

  10.3987/com-11-12277

文献信息

• Synthesis and Properties of a New Donor-Acceptor Diad Composed of DT-TTF and Dicyanomethylidene Group
  作者：Yohji Misaki、Ken-ichi Nakamura、Takashi Shirahata、Hisakazu Miyamoto

  DOI：10.3987/com-11-12277

  日期：——

  Several derivatives of a new donor-acceptor diad 1 composed of DT-TTF and dicyanomethylidene group were synthesized. The IR spectra of 1 demonstrated considerable contribution of a polarized structure. Electronic spectra and molecular orbital calculation suggested that the absorption maximum of 1 was due to NHOMO-LUMO transition. Cyclic voltammetry revealed that the compound 1 exhibited three-stage of oxidation and one-stage of reduction processes. The bis(methylthio)-substitudted derivative 1a exhibited conductivity of 10(-6) S cm(-1) in spite of a single-component material.