benzene;2,2-dimethyl-3,4-diphenyl-1H-isoquinolin-2-ium;ruthenium;hexafluorophosphate | 151735-61-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: benzene;2,2-dimethyl-3,4-diphenyl-1H-isoquinolin-2-ium;ruthenium;hexafluorophosphate
• CAS: 151735-61-4
• 化学式: C₂₉H₂₈NRu*F₆P
• 分子量: 636.582
• InChiKey: MBOZPHOLYZDBDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.26
• 重原子数：
  38
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  sodium hexaflorophosphate 、 [Ru(η6-C6H6)(2-(CH2NMe2-κN)-C6H4-κC(1))]Cl 、 二苯基乙炔 以 甲醇 为溶剂， 以90%的产率得到benzene;2,2-dimethyl-3,4-diphenyl-1H-isoquinolin-2-ium;ruthenium;hexafluorophosphate
  参考文献：
  名称：

  钌（II）配合物介导的碳-碳和碳-氮键形成：（1H）-异喹啉鎓衍生物的合成

  摘要：

  New cycloruthenated complexes can be obtained by transmetalation of [(eta6-arene)RuCl2]2 (arene = C6H6 or i-PrC6H4Me-1,4) with several mercury- or zinc-metalated [ (N,N-dimethylamino)methyl]benzene derivatives. Intramolecular C-H activation using these amines with [eta6-C6H6)RuCl2]2 affords the same cycloruthenated complexes though in lower yield. The resulting complexes are of the type (eta6-arene)RuCl(C,N) [(C,N) = C6H4CH2NMe2-2, (R)-(+)-C6H4CH-(Me)NMe2-2, C6H2(OCH2O-2,3)CH2NMe2-6] and have a rigid structure containing a five-membered Ru-C-C-C-N chelate ring, both in the solid state and in solution. Reaction of the cycloruthenated complexes with internal alkynes can lead to the formation of novel Ru(0) sandwich complexes of the type [(eta6-arene)Ru(eta4-C6H4CH(R)NMe2CR1=CR2-1,2)]+[PF6]- (R = H, Me; R1, R2 = alkyl, aryl, or carboxyalkyl). The formation of the heterocyclic units occurs with good chemo- and regioselectivities, asymmetric alkynes being incorporated in such a way that the acetylene carbon with the sterically least demanding substituent becomes attached to the nitrogen atom of the arylamine. Oxidative demetalation induced by CuBr2 allows the isolation of the free organic (1H)-isoquinolium derivatives [C6H4CH2NMe2CR1=R2-1,2]+[PF6]- (R1 = R2 = Et, Ph; R1 = CO2Et, R2 = Ph) under mild conditions and in reasonable yields.

  DOI：

  10.1021/om00035a034