1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-isopropyl-1H-pyrazole) | 1210393-68-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-isopropyl-1H-pyrazole)
• 英文别名: 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)-methylene)bis(3,5-diisopropyl-1H-pyrazole)；1-[[3,5-Di(propan-2-yl)pyrazol-1-yl]-[2-(2-phenylsulfanylphenyl)sulfanylphenyl]methyl]-3,5-di(propan-2-yl)pyrazole；1-[[3,5-di(propan-2-yl)pyrazol-1-yl]-[2-(2-phenylsulfanylphenyl)sulfanylphenyl]methyl]-3,5-di(propan-2-yl)pyrazole
• CAS: 1210393-68-2
• 化学式: C₃₇H₄₄N₄S₂
• 分子量: 608.915
• InChiKey: GUXKXYNMZDYBGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.9
• 重原子数：
  43
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  86.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  丙酮 、 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-isopropyl-1H-pyrazole) 、 silver tetrafluoroborate 以 丙酮 为溶剂， 以81%的产率得到[Ag(1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-isopropyl-1H-pyrazole))(Me2CO)]BF4
  参考文献：
  名称：

  Metal-organic chains constructed from pre-organized N2S2 donor ligands

  摘要：

  Three new N2S2 donor ligands 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-R-1H-pyrazole), R = H (L-H), R = Me (L-Me), R = i-Pr (Li-Pr) have been prepared and characterized, These bifunctional ligands incorporate two distinct chelate donor systems, by virtue of the presence of bispyrazole and bis-thioether functions. The preferred conformation of these ligands is such that the N-2 and S-2 donor moieties may be oriented in opposite directions, thus favoring the formation of molecular chains when treated with AgBF4. The X-ray structures of Ag(I) complexes show that, depending on the steric hindrance present on the pyrazole rings, these ligands behave as kappa(4)-SSNN-mu bridging tetradentate (when R = H), or kappa(3)-SNN-mu bridging tridentate (when R = Me, i-Pr). Interestingly, [Ag(L-H)]BF4 crystallizes in the chiral space group P4(1), with the molecular chain that is folded around the 4(1) screw axis. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.073
• 作为产物：
  描述：

  2-(2-(phenylthio)phenylthio)benzaldehyde 、 bis(3,5-diisopropyl-1H-pyrazol-1-yl)ketone 在 cobalt(II) chloride 作用下， 反应 4.0h， 以44%的产率得到1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-isopropyl-1H-pyrazole)
  参考文献：
  名称：

  Metal-organic chains constructed from pre-organized N2S2 donor ligands

  摘要：

  Three new N2S2 donor ligands 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-R-1H-pyrazole), R = H (L-H), R = Me (L-Me), R = i-Pr (Li-Pr) have been prepared and characterized, These bifunctional ligands incorporate two distinct chelate donor systems, by virtue of the presence of bispyrazole and bis-thioether functions. The preferred conformation of these ligands is such that the N-2 and S-2 donor moieties may be oriented in opposite directions, thus favoring the formation of molecular chains when treated with AgBF4. The X-ray structures of Ag(I) complexes show that, depending on the steric hindrance present on the pyrazole rings, these ligands behave as kappa(4)-SSNN-mu bridging tetradentate (when R = H), or kappa(3)-SNN-mu bridging tridentate (when R = Me, i-Pr). Interestingly, [Ag(L-H)]BF4 crystallizes in the chiral space group P4(1), with the molecular chain that is folded around the 4(1) screw axis. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.073

文献信息

• Metal-organic chains constructed from pre-organized N2S2 donor ligands
  作者：Marcello Gennari、Irene Bassanetti、Luciano Marchiò

  DOI：10.1016/j.poly.2009.05.073

  日期：2010.1

  Three new N2S2 donor ligands 1,1'-((2-(2-(phenylthio)phenylthio)phenyl)methylene)bis(3,5-R-1H-pyrazole), R = H (L-H), R = Me (L-Me), R = i-Pr (Li-Pr) have been prepared and characterized, These bifunctional ligands incorporate two distinct chelate donor systems, by virtue of the presence of bispyrazole and bis-thioether functions. The preferred conformation of these ligands is such that the N-2 and S-2 donor moieties may be oriented in opposite directions, thus favoring the formation of molecular chains when treated with AgBF4. The X-ray structures of Ag(I) complexes show that, depending on the steric hindrance present on the pyrazole rings, these ligands behave as kappa(4)-SSNN-mu bridging tetradentate (when R = H), or kappa(3)-SNN-mu bridging tridentate (when R = Me, i-Pr). Interestingly, [Ag(L-H)]BF4 crystallizes in the chiral space group P4(1), with the molecular chain that is folded around the 4(1) screw axis. (C) 2009 Elsevier Ltd. All rights reserved.