1,1'-bi(9,10-dihydro-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl)-4,4'(3H,3'H)-dione | 1001640-06-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 1,1'-bi(9,10-dihydro-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl)-4,4'(3H,3'H)-dione
• 英文别名: 6-(6-Oxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),5,9,11,13,15,17,19-octaen-3-one
• CAS: 1001640-06-7
• 化学式: C₃₆H₂₂N₄O₂
• 分子量: 542.596
• InChiKey: RATMWGDOHRFYLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  42
• 可旋转键数：
  1
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  82.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1'-bi(9,10-dihydro-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl)-4,4'(3H,3'H)-dione 在 三氯氧磷 作用下， 以66%的产率得到1,1'-bi(4-chloro-9,10-dihydro-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl)
  参考文献：
  名称：

  Iptycene-Derived Pyridazines and Phthalazines

  摘要：

  The synthesis of new heterocyclic oligo(phenylene) analogues based on soluble, nonaggregating 1,2-diazines is reported. Improved palladium-catalyzed reductive coupling methods were developed to allow for the preparation of large quantities of iptycene-derived bipyridazines and biphthalazines, and the controlled synthesis of well-defined oligomers up to sexipyridazine. Crystallographic, spectroscopic, and computational evidence indicate that in these analogues, hindrance at the ortho position is relaxed relative to poly(phenylenes). The resulting building blocks are promising for incorporation in conjugated electronics materials, and as new iptycene-derived ligands for transition metals.

  DOI：

  10.1021/jo702000d
• 作为产物：
  描述：

  1,1'-bi(9,10-dihydro-4-methoxy-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl) 在 氢溴酸 、 溶剂黄146 作用下， 以91%的产率得到1,1'-bi(9,10-dihydro-9,10-[1'',2'']benzeno-2,3-diazaanthracenyl)-4,4'(3H,3'H)-dione
  参考文献：
  名称：

  Iptycene-Derived Pyridazines and Phthalazines

  摘要：

  The synthesis of new heterocyclic oligo(phenylene) analogues based on soluble, nonaggregating 1,2-diazines is reported. Improved palladium-catalyzed reductive coupling methods were developed to allow for the preparation of large quantities of iptycene-derived bipyridazines and biphthalazines, and the controlled synthesis of well-defined oligomers up to sexipyridazine. Crystallographic, spectroscopic, and computational evidence indicate that in these analogues, hindrance at the ortho position is relaxed relative to poly(phenylenes). The resulting building blocks are promising for incorporation in conjugated electronics materials, and as new iptycene-derived ligands for transition metals.

  DOI：

  10.1021/jo702000d