(E)-2-(3-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)prop-1-enyl)-5,5-dimethylcyclohex-2-enylidene)malononitrile

• 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: (E)-2-(3-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)prop-1-enyl)-5,5-dimethylcyclohex-2-enylidene)malononitrile
• 英文别名: 2-[3-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• 化学式: C₂₇H₃₄N₂O
• 分子量: 402.58
• InChiKey: YJRVADJKCPGRBM-PKNBQFBNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  56.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (3,5,5-三甲基环己-2-烯亚基)丙二腈 、 (2,6-di-tert-butyl-4H-pyran-4-ylidene)acetaldehyde 在 哌啶 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以21%的产率得到(E)-2-(3-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)prop-1-enyl)-5,5-dimethylcyclohex-2-enylidene)malononitrile
  参考文献：
  名称：

  Isophorone- and pyran-containing NLO-chromophores: a comparative study

  摘要：

  A series of merocyanines containing isophorone or pyran rings in the spacer have been synthesized. For a given pair of donor and acceptor groups, the isophorone derivatives show higher second-order optical nonlinearities, but lower thermal stabilities. The first NLO-chromophores endowed with a dihydropyran fragment in the spacer have also been prepared and studied. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.05.033

文献信息

• Isophorone- and pyran-containing NLO-chromophores: a comparative study
  作者：Raquel Andreu、Santiago Franco、Elena Galán、Javier Garín、Natalia Martínez de Baroja、Cristina Momblona、Jesús Orduna、Raquel Alicante、Belén Villacampa

  DOI：10.1016/j.tetlet.2010.05.033

  日期：2010.7

  A series of merocyanines containing isophorone or pyran rings in the spacer have been synthesized. For a given pair of donor and acceptor groups, the isophorone derivatives show higher second-order optical nonlinearities, but lower thermal stabilities. The first NLO-chromophores endowed with a dihydropyran fragment in the spacer have also been prepared and studied. (C) 2010 Elsevier Ltd. All rights reserved.