| 133872-33-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 133872-33-0
• 化学式: C₂₆H₁₈Cl₂N₃S₂
• 分子量: 507.487
• InChiKey: SYMYHVDGCRZTKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  76.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2,4-diphenyl-1,3,5-triazapenta-1,3-diene 在 三乙胺 作用下， 以 乙醚 、 苯 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  ESR studies of nitrogen-centered free radicals. 39. N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienyl radicals. An electron spin resonance study

  摘要：

  A new class of nitrogen-centered free radicals, N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienyl radicals 1 have been generated by hydrogen atom abstraction from N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienes 2 or by photolysis of 2 or N1,N5,N5-tris(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienes 3 using a UV or xenon lamp. Radicals 1 persist in solution and can be isolated as a diamagnetic dimer which, in solution, dissociates in part into 1 at room temperature. The thermodynamic parameters for the 4 reversible 2(1) equilibrium are 87.5 kJ mol-1 (DELTA-H-degrees) and 153 J K-1 mol-1 (DELTA-S-degrees), respectively. Radicals 1 have afforded the ESR spectra that show a(N1) (and a(N5) 0.400-0.431, a(N3) 0.278-0.312, a33S 0.48, and a(H) (due to the protons of the arylthiyl groups) 0.022-0.076 mT. On the basis of these ESR results, it is concluded that in 1 the unpaired electron resides mainly on the three nitrogen and two sulfur atoms.

  DOI：

  10.1021/jo00012a032

文献信息

• ESR studies of nitrogen-centered free radicals. 39. N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienyl radicals. An electron spin resonance study
  作者：Yozo Miura、Akio Tanaka

  DOI：10.1021/jo00012a032

  日期：1991.6

  A new class of nitrogen-centered free radicals, N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienyl radicals 1 have been generated by hydrogen atom abstraction from N1,N5-bis(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienes 2 or by photolysis of 2 or N1,N5,N5-tris(arylthio)-2,4-diphenyl-1,3,5-triazapenta-1,3-dienes 3 using a UV or xenon lamp. Radicals 1 persist in solution and can be isolated as a diamagnetic dimer which, in solution, dissociates in part into 1 at room temperature. The thermodynamic parameters for the 4 reversible 2(1) equilibrium are 87.5 kJ mol-1 (DELTA-H-degrees) and 153 J K-1 mol-1 (DELTA-S-degrees), respectively. Radicals 1 have afforded the ESR spectra that show a(N1) (and a(N5) 0.400-0.431, a(N3) 0.278-0.312, a33S 0.48, and a(H) (due to the protons of the arylthiyl groups) 0.022-0.076 mT. On the basis of these ESR results, it is concluded that in 1 the unpaired electron resides mainly on the three nitrogen and two sulfur atoms.