(E)-5-(2-tert-butyl-6-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)-prop-1-enyl)-4H-pyran-4-ylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (E)-5-(2-tert-butyl-6-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)-prop-1-enyl)-4H-pyran-4-ylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6-dione
• 英文别名: 5-[2-tert-butyl-6-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyran-4-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• 化学式: C₃₃H₄₄N₂O₄S
• 分子量: 564.789
• InChiKey: AMLZVNAKXXMCEW-JQIJEIRASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  91.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5-(2-tert-butyl-6-methyl-4H-pyran-4-ylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6-dione 、 (2,6-di-tert-butyl-4H-pyran-4-ylidene)acetaldehyde 在 哌啶 作用下， 以 乙腈 为溶剂， 反应 7.5h， 以42%的产率得到(E)-5-(2-tert-butyl-6-(3-(2,6-di-tert-butyl-4H-pyran-4-ylidene)-prop-1-enyl)-4H-pyran-4-ylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6-dione
  参考文献：
  名称：

  Linear and V-Shaped Nonlinear Optical Chromophores with Multiple 4H-Pyran-4-ylidene Moieties

  摘要：

  A simple synthesis of dipolar one- and two-dimensional chromophores bearing two or three 4H-pyran-4-ylidene moieties is reported. Whereas the pyranylidene fragments acting as donors are proaromatic, the spacer one is not. In the linear derivatives, Chain elongation gives rise to a sharp increase in the second order nonlinear optical responses, but some V-shaped derivatives display first hyperpolarizabilities (beta) lower than those of their linear analogues. This uncommon feature lends experimental support to previous theoretical studies on the relative contribution and sign of the beta-tensor components.

  DOI：

  10.1021/jo902670z

文献信息

• Linear and V-Shaped Nonlinear Optical Chromophores with Multiple 4<i>H</i>-Pyran-4-ylidene Moieties
  作者：Raquel Andreu、Elena Galán、Javier Garín、Vanessa Herrero、Edurne Lacarra、Jesús Orduna、Raquel Alicante、Belén Villacampa

  DOI：10.1021/jo902670z

  日期：2010.3.5

  A simple synthesis of dipolar one- and two-dimensional chromophores bearing two or three 4H-pyran-4-ylidene moieties is reported. Whereas the pyranylidene fragments acting as donors are proaromatic, the spacer one is not. In the linear derivatives, Chain elongation gives rise to a sharp increase in the second order nonlinear optical responses, but some V-shaped derivatives display first hyperpolarizabilities (beta) lower than those of their linear analogues. This uncommon feature lends experimental support to previous theoretical studies on the relative contribution and sign of the beta-tensor components.