2,5-Didodecyl-4-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione | 1335015-68-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2,5-Didodecyl-4-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• 英文别名: 2,5-didodecyl-4-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• CAS: 1335015-68-3
• 化学式: C₄₁H₅₈N₂O₃S₂
• 分子量: 691.055
• InChiKey: YGCJFZHFSNAISI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  48
• 可旋转键数：
  25
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  117
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,5-Didodecyl-4-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione 在 manganese(IV) oxide 、 potassium hydroxide 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以79%的产率得到C₄₀H₅₆N₂O₂S₂
  参考文献：
  名称：

  Synthesis and characterization of a new ethynyl-bridged C60 derivative bearing a diketopyrrolopyrrole moiety

  摘要：

  A new soluble C-60 derivative bearing a diketopyrrolopyrrole (DPP) moiety has been synthesized by ethynylation reaction. Characterization by UV-visible spectrophotometry and cyclic voltammetry has been performed in order to study the influence of the DPP moiety on electronic and optical properties of the fullerene. Moreover, DFT calculations have been conducted on the derivative and its precursor in order to correlate the orbital geometry with experimental data. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.07.029
• 作为产物：
  描述：

  溴代十二烷 在 N-溴代丁二酰亚胺(NBS) 、 potassium carbonate 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.08h， 生成 2,5-Didodecyl-4-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
  参考文献：
  名称：

  Synthesis and characterization of a new ethynyl-bridged C60 derivative bearing a diketopyrrolopyrrole moiety

  摘要：

  A new soluble C-60 derivative bearing a diketopyrrolopyrrole (DPP) moiety has been synthesized by ethynylation reaction. Characterization by UV-visible spectrophotometry and cyclic voltammetry has been performed in order to study the influence of the DPP moiety on electronic and optical properties of the fullerene. Moreover, DFT calculations have been conducted on the derivative and its precursor in order to correlate the orbital geometry with experimental data. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.07.029

文献信息

• Synthesis and characterization of a new ethynyl-bridged C60 derivative bearing a diketopyrrolopyrrole moiety
  作者：Antoine Lafleur-Lambert、Simon Rondeau-Gagné、Armand Soldera、Jean-François Morin

  DOI：10.1016/j.tetlet.2011.07.029

  日期：2011.9

  A new soluble C-60 derivative bearing a diketopyrrolopyrrole (DPP) moiety has been synthesized by ethynylation reaction. Characterization by UV-visible spectrophotometry and cyclic voltammetry has been performed in order to study the influence of the DPP moiety on electronic and optical properties of the fullerene. Moreover, DFT calculations have been conducted on the derivative and its precursor in order to correlate the orbital geometry with experimental data. (C) 2011 Elsevier Ltd. All rights reserved.