2-{(1E,3E,5E)-3-cyano-4-[7-(4,5-dimethyl-1,3-dithiol-2-ylidene)hepta-1,3,5-trienyl]-5-methyl-5-trifluoromethylfuran-2(5H)-ylidene}malononitrile | 1065258-36-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-{(1E,3E,5E)-3-cyano-4-[7-(4,5-dimethyl-1,3-dithiol-2-ylidene)hepta-1,3,5-trienyl]-5-methyl-5-trifluoromethylfuran-2(5H)-ylidene}malononitrile
• 英文别名: 2-[3-cyano-4-[(1E,3E,5E)-7-(4,5-dimethyl-1,3-dithiol-2-ylidene)hepta-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• CAS: 1065258-36-7
• 化学式: C₂₂H₁₆F₃N₃OS₂
• 分子量: 459.516
• InChiKey: HRAXKXAQUVIHCE-WUJFNTSISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  131
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-(3-cyano-5-dimethyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile 、 (E,E)-6-(4,5-dimethyl-1,3-dithiol-2-ylidene)hexa-2,4-dienal 在 吡啶 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 以36%的产率得到2-{(1E,3E,5E)-3-cyano-4-[7-(4,5-dimethyl-1,3-dithiol-2-ylidene)hepta-1,3,5-trienyl]-5-methyl-5-trifluoromethylfuran-2(5H)-ylidene}malononitrile
  参考文献：
  名称：

  Decreased Optical Nonlinearities upon CF₃ Substitution on Tricyanofuran Acceptors

  摘要：

  Replacement of the tricyanofuran (TCF) acceptor by its stronger analogue CF3-TCF results in decreased second-order optical nonlinearities in merocyanines bearing a proaromatic 1,3-dithiole donor. The TCF-containing derivatives display exceptionally high mu beta values up to 31000 x 10(-48) esu, unprecedented for 1,3-dithiole-based NLO-phores.

  DOI：

  10.1021/ol802045a

文献信息

• Decreased Optical Nonlinearities upon CF₃ Substitution on Tricyanofuran Acceptors
  作者：Raquel Andreu、Miguel Angel Cerdán、Santiago Franco、Javier Garín、Ana Belén Marco、Jesús Orduna、David Palomas、Belén Villacampa、Raquel Alicante、Magali Allain

  DOI：10.1021/ol802045a

  日期：2008.11.6

  Replacement of the tricyanofuran (TCF) acceptor by its stronger analogue CF3-TCF results in decreased second-order optical nonlinearities in merocyanines bearing a proaromatic 1,3-dithiole donor. The TCF-containing derivatives display exceptionally high mu beta values up to 31000 x 10(-48) esu, unprecedented for 1,3-dithiole-based NLO-phores.