5-((2,6-diphenyl-4H-pyran-4-yliden)methyl)thiazole | 1388020-62-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-((2,6-diphenyl-4H-pyran-4-yliden)methyl)thiazole
• CAS: 1388020-62-9
• 化学式: C₂₁H₁₅NOS
• 分子量: 329.422
• InChiKey: HYOKMYXIZURGDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.64
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  22.12
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-((2,6-diphenyl-4H-pyran-4-yliden)methyl)thiazole 在 哌啶 、 正丁基锂 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 为溶剂， 反应 2.0h， 生成 2-((5-((2,6-diphenyl-4H-pyran-4-yliden)methyl)thiazol-2-yl)methylene)malononitrile
  参考文献：
  名称：

  Influence of thiazole regioisomerism on second-order nonlinear optical chromophores

  摘要：

  Two series of matched and mismatched donor-thiazole-acceptor chromophores have been synthesized to disclose the role that the orientation of the thiazole ring plays on their second-order nonlinear optical (NLO) properties. Whereas previous theoretical studies predict that the matched systems show markedly higher NLO responses, our experimental results do not parallel this trend, showing differences between regioisomers much lower than those predicted. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.05.123
• 作为产物：
  描述：

  5-噻唑甲醛 、 2,6-diphenyl-(4H-pyran-4ylidene)-diphenylphosphine oxide 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 生成 5-((2,6-diphenyl-4H-pyran-4-yliden)methyl)thiazole
  参考文献：
  名称：

  Novel 4 H -pyranylidene organic dyes for dye-sensitized solar cells: Effect of different heteroaromatic rings on the photovoltaic properties

  摘要：

  Eight novel Ruthenium-free dyes consisting of a 4H-pyranylidene donor, a 2-cyanoacrylic acid acceptor and several heterocyclic rings with different electronic properties are designed and synthesized. The photovoltaic performances of the related dye-sensitized solar cells are discussed and compared, obtaining the best results with the thiophene followed by the mismatched-oriented thiazole. Dyes containing a pyrrol or a matched-oriented thiazole lead to the lower efficiencies of all the series. Charge extraction (CE) and transient photovoltage (TPV) measurements were conducted in order to investigate the recombination resistance and the difference in voltage for the devices. In order to get further insight in the electronic and optical properties of the studied compounds, theoretical calculations using TD-DFT and the CPCM have been carried out. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.orgel.2014.09.003