| 1009121-63-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• CAS: 1009121-63-4
• 化学式: CF₃O₃S*C₃₉H₃₃IrNP₂S
• 分子量: 951.002
• InChiKey: ZIRXZVRXEZYFRL-UHFFFAOYSA-M

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：

  、 乙炔 以 二氯甲烷 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Annulation of an Iridabenzene through Formal Cycloaddition Reactions with Organonitriles

  摘要：

  The cationic iridacycl opentadiene complex [Ir(C4H4)(CS)(MeCN)(PPh3)(2)][CF3SO3] (2), which is derived from the reaction between [Ir(CS)(MeCN)(PPh3)(2)][CF3SO3] (1) and ethyne, undergoes a thermally induced migratory insertion reaction involving the thiocarbonyl ligand to form the cationic iridabenzene [Ir(C5H4{S-1})(MeCN)(PPh3)(2)][CF3SO3](3) in very high yield. The addition of methyl triflate to this iridabenzene in the presence of NCMe results in methylation Of the Sulfur atom, and the red dicationic iridabenzene [Ir(C5H4{SMe-1})(MeCN)(2)(PPh3)(2)][PF6](2) (4) is obtained after the addition of NH4PF6. Upon treatment of 3 with RCN (R = Me or p-tolyl) and acid, a cyclization reaction ensues between the organonitrile and the eta(2)-C(S)Ir function of the iridabenzene to give the corresponding iridabenzothiazolium complexes [Ir(C5H4{NH=C(R)S-1})(RCN)(PPh3)(2)][PF6](2) [R = Me (6a); p-tolyl (6b)], where the iridium occupies a ring junction position.

  DOI：

  10.1021/om900581h
• 作为产物：
  描述：

  Iridium, (carbonothioyl)chlorobis(triphenylphosphine)- 、 silver trifluoromethanesulfonate 、 乙腈 以 乙腈 为溶剂， 以96%的产率得到
  参考文献：
  名称：

  A Stable Iridabenzene Formed from an Iridacyclopentadiene Where the Additional Ring-Carbon Atom Is Derived from a Thiocarbonyl Ligand

  摘要：

  The cationic,thiocarbonyl complex [Ir(CS)(MeCN)(PPh3)(2)][CF3SO3] (1) reacts sequentially with ethyne and LiCl to give the iridacyclopcntadiene Ir[C4H4]Cl(CS)(PPh3)(2) (2), which in turn when heated with methyl triflate followed by addition of LiCl produces the stable, purple, iridabenzene Ir[C5H4(SMe-1)]Cl-2(PPh3)2 (3). This iridabenzene undergoes electrophilic aromatic bromination in the position para to the SMe substituent to form Ir[C5H3(SMe-1)(Br-4)]Br-2(PPh3)(2) (4).

  DOI：

  10.1021/om700951j