(η(5)-C5Me5)Ir(η(3)-C3H5)Br | 173915-99-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: (η(5)-C5Me5)Ir(η(3)-C3H5)Br
• 英文别名: bromoiridium(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;prop-1-ene
• CAS: 173915-99-6
• 化学式: C₁₃H₂₀BrIr
• 分子量: 448.426
• InChiKey: HKZWYWRQAOHXKI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  (η(5)-C5Me5)Ir(η(5)-2,5-Me2C4H2S)(2+) 、 烯丙基溴化镁 以 四氢呋喃 、 乙醚 为溶剂， 以31%的产率得到(η(5)-C5Me5)Ir(η(3)-C3H5)Br
  参考文献：
  名称：

  Unexpected Reactions of 2,5-Dimethylthiophene (2,5-Me₂T) in Cp*Ir(η⁵-2,5-Me₂T)²⁺, Cp*Ir(η⁴-2,5-Me₂T), and Cp*Ir(C,S-2,5-Me₂T) with Cobaltocene

  摘要：

  The reaction of Cp*Ir(eta(5)-2,5-Me(2)T)(2+) (1) (Cp* = eta(5)-C(5)Me(5)) with the reducing agent Cp(2)Co yields Cp*Ir(eta(4)-2,5-Me(2)T) (2) and Cp*Ir(C,S-2,5Me(2)T) (3), as well as the unexpected Cp*Ir-(eta(4)-2,5-Me(2)T . C5H4) (4), which can also be prepared by reacting 1 with Cp(-). An X-ray diffraction study of 4 shows the eta(4)-2,5Me(2)T . C5H4 ligand to be a ring-opened 2,5-Me(2)T allyl thiolate conjugated to a cyclopentadienylidene unit. The reduced products 2 and 3 react with Cp(2)Co to give a ferrole-type product Cp*[IrC(Me)=CHCH=C(Me)]CoCp in which the planar iridacyclopentadiene ring is pi-bonded to the cobalt, as established by a structural investigation. The Cp*Co analog of 5 is prepared by the reaction of 2 or 3 with Cp*Co-(CH2=CH2)(2). These studies demonstrate that cobaltocene and Cp*Co(CH2=CH2)(2) readily desulfurize the 2,5-dimethylthiophene ligand in 2 and 3, which supports a previously proposed mechanism for thiophene hydrodesulfurization.

  DOI：

  10.1021/om9505625