bis(2,4,7,9-tetramethyl-8-ethyldipyrrolylmethen-3-yl)acetylene | 1266657-00-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: bis(2,4,7,9-tetramethyl-8-ethyldipyrrolylmethen-3-yl)acetylene
• CAS: 1266657-00-4
• 化学式: C₃₂H₃₈N₄
• 分子量: 478.681
• InChiKey: INTJBNPXKXGHBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.86
• 重原子数：
  36.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  56.3
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯 在 吡啶 、 sodium tetrahydroborate 、 氢溴酸 、 乙二醇 、 硫酸二甲酯 、 potassium hydroxide 、 硫酸肼 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 4.0h， 生成 bis(2,4,7,9-tetramethyl-8-ethyldipyrrolylmethen-3-yl)acetylene
  参考文献：
  名称：

  Synthesis and spectral properties of new 3,3’-bis(dipyrrolylmethene) with acetylene spacer

  摘要：

  Bis(2,4,7,9-tetramethyl-8-ethyldipyrrolylmethen-3-yl)acetylene dihydrobromide (H2L center dot 2HBr), new bis(dipyrrolylmethene), in whose molecule dipyrrolylmethene domains were connected through 3,3'-carbon atoms of internal pyrrole nuclei by acetylene spacer, were synthesized by original procedure. The compound was characterized by element analysis, IR, H-1 NMR, and electronic spectroscopy. The comparative analysis of spectral properties shows the reduction of the basicity of H2L ligand in comparison with the structural analogs, which contain internal methylene spacer. The quantum-chemical simulation showed that the rigid acetylene spacer gives linear structure to the H2L molecule in contrast to the spiral-shaped geometry of structural analogs with -CH2- spacer.

  DOI：

  10.1134/s107036321011023x