copper;2-[[2-methyl-2-[[2-methyl-1-(2-sulfidoanilino)propan-2-yl]disulfanyl]propyl]amino]benzenethiolate | 170653-95-9

• 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: copper;2-[[2-methyl-2-[[2-methyl-1-(2-sulfidoanilino)propan-2-yl]disulfanyl]propyl]amino]benzenethiolate
• CAS: 170653-95-9
• 化学式: C₂₀H₂₆CuN₂S₄
• 分子量: 486.25
• InChiKey: WBJGXINBGYRXLV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 2-tert-butylsulfanyl-N-[2-[[1-(2-tert-butylsulfanylanilino)-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]aniline 以 乙醇 为溶剂， 以63%的产率得到copper;2-[[2-methyl-2-[[2-methyl-1-(2-sulfidoanilino)propan-2-yl]disulfanyl]propyl]amino]benzenethiolate
  参考文献：
  名称：

  Modelling the blue protein active sites: Synthesis and characterization of CuN2S2 complexes showing rhombic EPR spectra and high CuII/CuI potential

  摘要：

  Two new tetradentate ligands have been synthesized by Schiff base condensation of diisobutyraldehyde disulphide with 2-mercaptoethylamine (L(1)) and 2-aminothiophenol (L(2)) respectively and then reducing the imine linkages with NaBH4 in refluxing methanol. In the free ligands the thiolate sulphur is protected with tertiary butyl groups which are cleaved in the presence of Cu-II-salts to give neutral CuN2S2 complexes. The copper complexes show ligand field transitions at 815 and 760 nm at room temperature which are independent of the solvents used and are consistent with a pseudotetrahedral coordination around the Cu-II ion. The EPR spectrum of the aliphatic thiolate in MeCN glass shows significant rhombic splitting (g(x)-g(y) = 0.09 and A(x)-A(y) = 60 x 10(-4) cm(-1)) attributable to d(z)2 mixing into the ground state wavefunction. For the aromatic thiolate complex, however, the EPR spectrum was not well resolved although the rhombic nature of the spectrum could easily be observed. Both the complexes exhibit well-defined cyclic responses in their cyclic voltammograms at RT and in acetonitrile for the Cu-II/Cu-I couple with E(1/2) = 0.5 V vs SCE. This high positive value for the redox couple is also consistent with a coordination geometry much distorted from planarity. The active sites of the blue proteins which contain copper in distorted geometries exhibit Cu-II/Cu-I potential in the range 300-800 mV vs NHE at pH = 7.0.

  DOI：

  10.1016/0277-5387(95)00028-q