[(hydrotris(3,5-dimethylpyrazolyl)borate)Ir(C6O(COOCH3)6)] | 501330-67-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [(hydrotris(3,5-dimethylpyrazolyl)borate)Ir(C6O(COOCH3)6)]
• 英文别名: [(hydrotris(3,5-dimethylpyrazolyl)borato)Ir((C(CO2CH3)C(CO2CH3))2C(CO2CH3)C(O)CO2CH3)]；[Tp(Me2)Ir(OC6(CO2Me)6)；[Tp(Me2)Ir(H2O)(C6O(COOCH3)6)]；[Tp(Me2)Ir((C(CO2CH3)C(CO2CH3))2C(CO2CH3)C(O)CO2CH3)]；iridium(3+);pentamethyl 3-(2-methoxy-2-oxoacetyl)penta-1,4-diene-1,2,3,4,5-pentacarboxylate;tris(3,5-dimethylpyrazol-1-yl)boranuide
• CAS: 501330-67-2
• 化学式: C₃₃H₄₀BIrN₆O₁₃
• 分子量: 931.744
• InChiKey: PWRPEMGBMDIDFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  54
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  228
• 氢给体数：
  0
• 氢受体数：
  19

反应信息

• 作为反应物：
  描述：

  叔丁基过氧化氢 、 [(hydrotris(3,5-dimethylpyrazolyl)borate)Ir(C6O(COOCH3)6)] 以 二氯甲烷 为溶剂， 生成 [Tp(Me2)Ir(OC(O)CO2Me)(C5(CO2Me)5)
  参考文献：
  名称：

  Formation of Unusual Iridabenzene and Metallanaphthalene Containing Electron-Withdrawing Substituents

  摘要：

  A new route to irida-aromatic derivatives which consists of the oxidation of bicyclic compounds has been disclosed. The iridanaphthalene 3 experiences hydrolytic cleavage of the Ir-carboxylate moiety regenerating the bicyclic structure 5, whereas treatment of 5 with ClC(O)CO2Me yields back the metalla-aromatic 3.

  DOI：

  10.1021/ja035655p
• 作为产物：
  描述：

  (hydrotris(3,5-dimethylpyrazolyl)borato)Ir(C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me))(H2O) 、 氧气 以 环己烷 为溶剂， 生成 [(hydrotris(3,5-dimethylpyrazolyl)borate)Ir(C6O(COOCH3)6)]
  参考文献：
  名称：

  Coupling of Internal Alkynes in Tp^Me2Ir Derivatives:  Selective Oxidation of a Noncoordinated Double Bond of the Resulting Iridacycloheptatrienes

  摘要：

  The reaction of different Tp(Me2)Ir derivatives and dimethylacetylene dicarboxylate (DMAD) allows the preparation of three different metallacycloheptatriene complexes and an unusual allyl-terminated metallacycle. The C atoms of distant C=C bonds in the metallacycles, including aromatic ones, can be converted selectively to the corresponding keto functionality under mild conditions.

  DOI：

  10.1021/ja0290375

文献信息

• Metallacycloheptatrienes of Iridium(III):  Synthesis and Reactivity
  作者：Margarita Paneque、Cristina M. Posadas、Manuel L. Poveda、Nuria Rendón、Laura L. Santos、Eleuterio Álvarez、Verónica Salazar、Kurt Mereiter、Enrique Oñate

  DOI：10.1021/om061036o

  日期：2007.7.1

  which the carboxylate MeO2CCO2- ligand completes the metal coordination sphere. Interestingly, substitution of this group by OH- or MeO- allows the formation of Jackson−Meisenheimer complexes, reflecting the inherent aromaticity of these electron-deficient metalloaromatics. Finally, the hydrogenation of the iridacycloheptatrienes has been studied. All new compounds have been fully characterized by microanalysis

  红外（I）丁二烯络合物TP ME2的Ir（η 4 -CH 2 C（Me）的C（Me）的CH 2）（1）（TP ME2 =氢三（3,5-二甲基）硼酸盐）反应以≥3当量DMAD（RC⋮CR，R = CO 2 Me）在CH 2 Cl 2中，在不定水存在下，在60°C下通过三个DMAD分子的氧化偶联形成iridacycloheptatriene （2）金属配位球。在相关过程中，Tp ME2 IrPh 2（N 2）（4）给出两个苯甲酰化的iridacycloheptatrienes，对称的物种（5）和不对称的物种（6）。这些络合物中的水配体不稳定，并且已经获得了被CO，PMe 3和NCMe取代的衍生物。2，5，和6的反应，在25℃下，用氧代传递的氧化剂如吨BuOOH与形成酮基metallabicyclic产品7 - 9，从选择性氧代攻击的γ，δ-C，其导致Ç双键，无论其是苯甲酸酯型还是（R）C C（