1-tert-butylsulfanyl-2,3,4,5-tetramethylcyclopenta-1,3-diene;5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;(Z)-1,2-dicyanoethene-1,2-dithiolate;iron(3+);nickel(3+) | 212910-31-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-tert-butylsulfanyl-2,3,4,5-tetramethylcyclopenta-1,3-diene;5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;(Z)-1,2-dicyanoethene-1,2-dithiolate;iron(3+);nickel(3+)
• CAS: 212910-31-1
• 化学式: C₈N₄NiS₄*C₂₆H₄₂FeS₂
• 分子量: 813.667
• InChiKey: GUXWOEYEBRWXSV-PXSFCGFJSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  9.73
• 重原子数：
  46
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  150
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2,2',3,3',4,4',5,5'-octamethyl-1,1'-bis(tert-butylthio)ferrocene 、 ferrocenium bis(maleonitriledithiolato)nickel(III) 以 乙腈 为溶剂， 以72%的产率得到1-tert-butylsulfanyl-2,3,4,5-tetramethylcyclopenta-1,3-diene;5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;(Z)-1,2-dicyanoethene-1,2-dithiolate;iron(3+);nickel(3+)
  参考文献：
  名称：

  Charge-Transfer Salts of Octamethylferrocenyl Thioethers and [M(mnt)₂]^- Complexes (M = Ni, Co, Pt). Synthesis, Structure, and Physical Properties

  摘要：

  The new ferrocene derivatives Fe(eta(5)-C5Me4SR)(2) (R = Me, 4: R = t-Bu, 5) have been prepared from the corresponding cyclepentadiene and FeCl2. 5 may be converted to the bis(thiobenzoate) 6, a protected form of dithiol 8. From 6 the octamethyl trithiaferrocenophane 9 may be obtained in good yields. Compounds 4 and 5 are easily oxidized and form paramagnetic salts containing [M(mnt)2](-) anions (M = Co, Ni, Pt). The derivatives [Fe(eta(5)-C5Me4SMe)(2)] [Ni(mnt)(2)], 14, [Fe(eta(5)-C5Me4SMe)(2)] [Pt(mnt)(2)], 15, [Fe(eta(5)-C5Me4SMe)(2)] [Co(mnt)(2)], 16, [Fe-(eta(5)-C(5)Me(4)St-Bu)(2)] [Ni(mnt)(2)], 17, [Fe(eta(5)-C(5)Me(4)St-Bu)(2)] [Pt(mnt)(2)], 18, and [Fe(eta(5)-C(5)Me(4)St-Bu)(2)] [Co(mnt)(2)], 19, have been prepared and fully characterized. X-ray crystal structural studies of 14 and 16-19 have been carried out. 14 and 16 display stacks of strongly interacting [M(mnt)(2)](-) anions, whereas 19 contains discrete [Co(mnt)(2)] dimers. 17 and 18 are isomorphous and display a typical D(+)A(-)D(+)A(-) structural motif. SQUID susceptibility measurements indicate a weak ferromagnetic ordering at low temperature for these two compounds.

  DOI：

  10.1021/ic9802045