2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile compound with 3,8-dimethoxynaphtho[1,8-cd][1,2]dithiole (1:1) | 1367169-56-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile compound with 3,8-dimethoxynaphtho[1,8-cd][1,2]dithiole (1:1)
• CAS: 1367169-56-9
• 化学式: C₁₂H₄N₄*C₁₂H₁₀O₂S₂
• 分子量: 454.533
• InChiKey: JGHHMBPLKWSKLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.05
• 重原子数：
  32.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  113.62
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1,8-dibromo-2,7-dimethoxynaphthalene 在 正丁基锂 、 sulfur 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 生成 2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile compound with 3,8-dimethoxynaphtho[1,8-cd][1,2]dithiole (1:1)
  参考文献：
  名称：

  Charge transfer complexes of electron-rich naphthalene peri-dichalcogenides with TCNQ

  摘要：

  The electronic structures of several highly electron-rich 2,7-dimethoxynaphthalene peri-dichalcogenides were evaluated using optical and electrochemical methods, as well as by DFT calculations. Charge transfer complexes were formed with tetracyanoquinodimethane and resulted in absorption features that span from 300 nm to 1600 nm and HOMO-LUMO energy gaps as low as 0.8 eV. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.01.068