trans-[Pd(C(N(C6H3Me2-2,6))(C6H4S-4)2C6H4NO2-4)(CN(C6H3Me2-2,6))2I] | 1333499-94-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: trans-[Pd(C(N(C6H3Me2-2,6))(C6H4S-4)2C6H4NO2-4)(CN(C6H3Me2-2,6))2I]
• CAS: 1333499-94-7
• 化学式: C₄₅H₃₉IN₄O₂PdS₂
• 分子量: 965.287
• InChiKey: RVODJQQJJAMQNV-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：
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• 环数：
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• 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

• 作为产物：
  描述：

  I(C6H4S-4)2C6H4NO2-4 以 二氯甲烷 、 甲苯 为溶剂， 生成 trans-[Pd(C(N(C6H3Me2-2,6))(C6H4S-4)2C6H4NO2-4)(CN(C6H3Me2-2,6))2I]
  参考文献：
  名称：

  Palladated Oligophenylene Thioethers: Synthesis and Reactivity toward Isocyanides, Carbon Monoxide, and Alkynes

  摘要：

  Phenylene thioethers XC6H4(SC6H4R-4)-a (a = 2, 4; X = Br, I; R = H, OMe, NO2) react with Pd(dba)(2) and 2 equiv of PPh3 or 1 equiv of 2,2'-bipyridine (bpy) to afford trans-[PdBr{C6H4(SC6H4R-4)-a}(PPh3)(2)] (for example, a = 2, R = H (1)) or cis-[PdI{C6H4(SC6H4R-4}-a)(bpy)] (for example, a = 2, R = H (5)), respectively. Complex 1 (as well as some of its homologues) reacts (1) with 1 equiv of [PdCl2(NCPh)(2)] to give a mixture of isomers of [{PdBr(PPh3)}(2)(mu-C,S-C6H4SPh-2)(2)], (2) with 1 equiv of XyNC (Xy = C6H3Me2-2,6) to render SP-4-4-[PdBr{C,S-C(=NXy)C6H4-2-SPh}(PPh3)], (3) with XyNC and TlTfO (TfO = O3SCF3; 1:2:1 molar ratios) to give SP-4-3-[Pd{C,S-C(=NXy)C6H4-2-SPh}(CNXy)(PPh3)TfO, (4) with 4 equiv of XyNC to give SP-4-4-[Pd{C,N-C(=NXy)C(=NXy)C(=NXy)C6H4(SPh)-2}Br(CNXy)], or (5) with TlTfO (1:1 molar ratio) to afford a mixture of compounds from which a few single crystals of (Ph3PC6H4SPh-2)TfO could be obtained. Complexes with bpy ligands react with 2 equiv of PPh3 to give trans-[PdI{C6H4(SC6H4R-4)-4} (PPh3)(2)] or with 3 equiv of XyNC affording monoinserted complexes resulting from the replacement of the PdI(bpy) group by trans-{C(=NXy)}Pd(CNXy)(2). Dinuclear complexes are prepared by reacting diiodophenylene thioethers with Pd(dba)(2) and bpy. Complex 5 reacts with TlTfO and CO or various alkynes RC CR' to afford, respectively, [Pd{C,S-C(O)C6H4SPh-2)}bpy]TfO or [Pd{C,S-C(R')=C(R)C6H4SPh-2}bpy], the latter of which decompose thermally to give the benzothiophenes resulting from the C-S coupling. Crystal structures of some model complexes have been determined.

  DOI：

  10.1021/om200607h