[Cp(PPh3)2Ru(CCC6H4C(C6H4NEt2-p)2)]BF4 | 303189-86-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Cp(PPh3)2Ru(CCC6H4C(C6H4NEt2-p)2)]BF4
• 英文别名: cyclopenta-1,3-diene;[4-[[4-(diethylamino)phenyl]-(4-ethynylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;ruthenium(2+);triphenylphosphane;tetrafluoroborate
• CAS: 303189-86-8
• 化学式: BF₄*C₇₀H₆₇N₂P₂Ru
• 分子量: 1186.14
• InChiKey: VCTJFLAIFTVGPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.48
• 重原子数：
  80
• 可旋转键数：
  14
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  6.2
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  tetrafluoroboric acid 、 bis[4-(diethylamino)phenyl]-(4-ethynylphenyl)methanol;cyclopenta-1,3-diene;ruthenium(2+);triphenylphosphane 在 Et₃N 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 以68%的产率得到[Cp(PPh3)2Ru(CCC6H4C(C6H4NEt2-p)2)]BF4
  参考文献：
  名称：

  Near-Infrared Absorbing Organoruthenium Complexes:  Crystal Violet Analogues

  摘要：

  Replacement of "NR2" substituents in crystal violet (or ethyl violet) by "CpRu(PPh3)(2)(C= C)" results in formation of stable derivatives of triaryl carbocations, {[CpRu(PPh3)(2)(C=CC6H4-4)][Et2NC6H4-4](2)}C+ (3(+)) and {[CpRu(PPh3)(2)(C=CC6H4-4)](2)[Me2NC6H4-4]} (5(+)), and {[CpRu(PPh3)(2)(C=CC6H4-4)](3)}C+ (7(+)). They were isolated as BF4 salts. The stable carbocation {[CpRu(PPh3)(2)(C=C-th((E)-CH=CH)-th)][Et2NC6H4-4](2)}C+ (th = 2,5-substituted thiophene), has also been synthesized. These complexes exhibit intense electronic absorption in the near-infrared region. Incorporation of thiophene rings was shown to enhance both lambda(max) and f values.

  DOI：

  10.1021/om980853o