N,N-(2-pyridylmethyl)bis(2-methyl-thiobenxyl)amine | 1163726-93-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N-(2-pyridylmethyl)bis(2-methyl-thiobenxyl)amine
• 英文别名: 1-(2-methylsulfanylphenyl)-N-[(2-methylsulfanylphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
• CAS: 1163726-93-9
• 化学式: C₂₂H₂₄N₂S₂
• 分子量: 380.578
• InChiKey: RGEDEQBETQQSPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  26
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  66.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tetrakis(acetonitrile)copper(I) perchlorate 、 N,N-(2-pyridylmethyl)bis(2-methyl-thiobenxyl)amine 以 二氯甲烷 为溶剂， 以68%的产率得到[Cu(I)(N,N-(2-pyridylmethyl)bis(2-methyl-thiobenzyl)amine)2](ClO4)
  参考文献：
  名称：

  Structural and redox properties in thioether-based (N/S) copper(II/I) complexes: Experimental and theoretical investigations

  摘要：

  The complexes [(CuN2)-N-I(SMe)(2)](ClO4) (1) and [(CuN2)-N-II(SMe)(2)(CF3SO3)(2)] ( 2) in both Cu-I and Cu-II redox states from N-2(SMe)(2) ligand (N,N-(2-pyridylmethyl) bis(2-methyl-thiobenzyl)amine) have been synthesized and structurally characterized by X-ray crystallography. Electrochemical studies show that the two complexes interconvert during the one electron transfer. Comparison with another complex with tBu instead Me groups on the thioether ligand shows detectable changes in X-ray structures and in redox properties. Theoretical calculations on the different steps of the redox process have been performed. Values underline steric constraints induced by the substitutions on thioether alkyl groups. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.10.027