2-[3-cyano-4-((E)-2-{5-[(E)-3-(2,6-diphenyl-4H-pyran-4-ylidene)methyl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2(5H)-ylidene]malononitrile | 1374127-00-0

• 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-[3-cyano-4-((E)-2-{5-[(E)-3-(2,6-diphenyl-4H-pyran-4-ylidene)methyl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2(5H)-ylidene]malononitrile
• 英文别名: 2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• CAS: 1374127-00-0
• 化学式: C₃₄H₂₃N₃O₂S
• 分子量: 537.642
• InChiKey: OGWWDMTUZFNXTC-FOCLMDBBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  40
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,6-Diphenylpyrylium tetrafluoroborate 在 吡啶 、 正丁基锂 、 溶剂黄146 、 sodium iodide 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 乙腈 为溶剂， 反应 27.8h， 生成 2-[3-cyano-4-((E)-2-{5-[(E)-3-(2,6-diphenyl-4H-pyran-4-ylidene)methyl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2(5H)-ylidene]malononitrile
  参考文献：
  名称：

  Synthesis, Characterization, and Optical Properties of 4H-Pyran-4-ylidene Donor-Based Chromophores: The Relevance of the Location of a Thiophene Ring in the Spacer

  摘要：

  A series of new 4H-pyran-4-ylidene donor-based chromophores with a thiophene ring in the spacer has been synthesized. The linear and nonlinear optical (NLO) properties of these compounds have been determined and compared with the results of computational calculations. The position of the thiophene ring proved essential to optimize the figure of merit mu beta, with the best results obtained when the heterocyclic system was closer to the donor moiety.

  DOI：

  10.1021/jo300373m

文献信息

• Synthesis, Characterization, and Optical Properties of 4<i>H</i>-Pyran-4-ylidene Donor-Based Chromophores: The Relevance of the Location of a Thiophene Ring in the Spacer
  作者：Natalia Martínez de Baroja、Javier Garín、Jesús Orduna、Raquel Andreu、María Jesús Blesa、Belén Villacampa、Raquel Alicante、Santiago Franco

  DOI：10.1021/jo300373m

  日期：2012.5.18

  A series of new 4H-pyran-4-ylidene donor-based chromophores with a thiophene ring in the spacer has been synthesized. The linear and nonlinear optical (NLO) properties of these compounds have been determined and compared with the results of computational calculations. The position of the thiophene ring proved essential to optimize the figure of merit mu beta, with the best results obtained when the heterocyclic system was closer to the donor moiety.