1-(1,5-naphthyridin-8-yl)-2,3,4,5-tetramethylcyclopentadiene | 1404563-69-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 1-(1,5-naphthyridin-8-yl)-2,3,4,5-tetramethylcyclopentadiene
• 英文别名: 4-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-1,5-naphthyridine
• CAS: 1404563-69-4
• 化学式: C₁₇H₁₈N₂
• 分子量: 250.343
• InChiKey: CRHZZONHDVGIPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [CrCl3(THF)3] 、 1-(1,5-naphthyridin-8-yl)-2,3,4,5-tetramethylcyclopentadiene 在 potassium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 72.0h， 以26%的产率得到chromium(3+);4-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-1,5-naphthyridine;dichloride
  参考文献：
  名称：

  Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene

  摘要：

  Cyclopentadienyl ligands functionalized with a 1,5-naphthyridine donor have been used for the formation of chromium(III) half-sandwich complexes. In addition to standard analytical characterization, the complexes have been investigated by paramagnetic H-1 NMR spectroscopy combined with DFT calculations. After activation, highly active single-site catalysts are obtained that lead to the formation of ultrahigh molecular weight polyethylene (UHMW-PE). Evaluation of polymer formation after different polymerization times at low temperature shows that the number of active centers is low at the beginning, but increases with polymerization time.

  DOI：

  10.1021/om300582j
• 作为产物：
  描述：

  (2,3,4,5-Tetramethylcyclopentadienyl)lithium 、 8-methylsulfinyl-1,5-naphthyridine 在 水 、 氯化铵 作用下， 生成 1-(1,5-naphthyridin-8-yl)-2,3,4,5-tetramethylcyclopentadiene
  参考文献：
  名称：

  Naphthyridine Cyclopentadienyl Chromium Complexes as Single-Site Catalysts for the Formation of Ultrahigh Molecular Weight Polyethylene

  摘要：

  Cyclopentadienyl ligands functionalized with a 1,5-naphthyridine donor have been used for the formation of chromium(III) half-sandwich complexes. In addition to standard analytical characterization, the complexes have been investigated by paramagnetic H-1 NMR spectroscopy combined with DFT calculations. After activation, highly active single-site catalysts are obtained that lead to the formation of ultrahigh molecular weight polyethylene (UHMW-PE). Evaluation of polymer formation after different polymerization times at low temperature shows that the number of active centers is low at the beginning, but increases with polymerization time.

  DOI：

  10.1021/om300582j