| 167171-74-6

• CAS: 167171-74-6
• 化学式: C₁₈H₂₀Br₂N₂Pd₂S₂
• 分子量: 701.15
• InChiKey: NNKSXFQRWJHCPA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  三丁基膦 、 以 二氯甲烷 为溶剂， 以9%的产率得到
  参考文献：
  名称：

  Cyclometallation of N,N-dimethyl-2-bromothiobenzamide and some related thioamides with palladium(0) and palladium(II)

  摘要：

  N,N-Dimethyl-2-X-thiobenzamide [X=Cl (abbreviated as Hcbt) and Br (Hbbt)] and N,N-dimethyl-2-(2-bromophenyl) thioacetamide (Hbpt) were cyclopalladated at one of the N-methyl groups upon reaction with lithium tetrachloropalladate (II), while oxidative addition took place at the aryl-halogen bond of Hbbt, Hbpt and N,N-dimethyl-2-iodothiobenzamide (Hibt) upon reaction with bis(dibenzylideneacetone) palladium (0). The reaction products, and their tri-n-butylphosphine (PBu(3)) and 4-tert-butylpyridine (tbp) derivatives, were characterized by IR and NMR spectroscopies. All the complexes were composed of a palladathiaheterocycle with sulphur coordination of a thioamide group. The structure of (N,N-dimethylthiobenzamido) (N,N-diethyldithiocarbamato) palladium (II) was determined by X-ray analysis. There is steric hindrance between one of the N-CH3 groups and one benzene ring hydrogen atom. This should result in disfavoured benzene ring cyclopalladation of N,N-dimethylthiobenzamide (Hbt) with lithium tetrachloropalladate (II) and induce N-CH3 cyclopalladation.

  DOI：

  10.1016/0277-5387(94)00346-g
• 作为产物：
  描述：

  2-bromo-N,N-dimethylbenzothioamide 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 以 甲苯 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  Cyclometallation of N,N-dimethyl-2-bromothiobenzamide and some related thioamides with palladium(0) and palladium(II)

  摘要：

  N,N-Dimethyl-2-X-thiobenzamide [X=Cl (abbreviated as Hcbt) and Br (Hbbt)] and N,N-dimethyl-2-(2-bromophenyl) thioacetamide (Hbpt) were cyclopalladated at one of the N-methyl groups upon reaction with lithium tetrachloropalladate (II), while oxidative addition took place at the aryl-halogen bond of Hbbt, Hbpt and N,N-dimethyl-2-iodothiobenzamide (Hibt) upon reaction with bis(dibenzylideneacetone) palladium (0). The reaction products, and their tri-n-butylphosphine (PBu(3)) and 4-tert-butylpyridine (tbp) derivatives, were characterized by IR and NMR spectroscopies. All the complexes were composed of a palladathiaheterocycle with sulphur coordination of a thioamide group. The structure of (N,N-dimethylthiobenzamido) (N,N-diethyldithiocarbamato) palladium (II) was determined by X-ray analysis. There is steric hindrance between one of the N-CH3 groups and one benzene ring hydrogen atom. This should result in disfavoured benzene ring cyclopalladation of N,N-dimethylthiobenzamide (Hbt) with lithium tetrachloropalladate (II) and induce N-CH3 cyclopalladation.

  DOI：

  10.1016/0277-5387(94)00346-g