6,13-Dihexyl-2,9-bis[4-(trifluoromethyl)benzoyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone | 1381922-72-0

• 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: 6,13-Dihexyl-2,9-bis[4-(trifluoromethyl)benzoyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• CAS: 1381922-72-0
• 化学式: C₄₂H₃₆F₆N₂O₆
• 分子量: 778.748
• InChiKey: WEDSXTUHYNZIRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  56
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  N,N'-di(n-hexyl)-2,6-bis(tri(n-butyl)stannyl) naphthalene-1,8:4,5-bis(dicarboximide) 、 4-三氟甲基苯甲酰氯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 作用下， 以 甲苯 为溶剂， 以29%的产率得到6,13-Dihexyl-2,9-bis[4-(trifluoromethyl)benzoyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
  参考文献：
  名称：

  2,6-Diacylnaphthalene-1,8:4,5-Bis(dicarboximides): Synthesis, Reduction Potentials, and Core Extension

  摘要：

  2,6-Diacyl derivatives of naphthalene-1,8:4,5-bis(dicarboximide)s have been synthesized via Stille coupling reactions of the corresponding 2,6-distannyl derivative with acyl halides. Reaction of these diketones with hydrazine gave phthalazino[6,7,8,1-lmna]pyridazino[5,4,3-gh][3,8]phenanthroline-5,11(4H,10H)-dione fused-ring derivatives. The products were characterized by UV-vis absorption spectroscopy and electrochemistry, modeled using density functional theory calculations, and, in some cases, studied and compared using single-crystal X-ray diffraction.

  DOI：

  10.1021/jo3006232