| 1418902-21-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 1418902-21-2
• 化学式: C₉₆H₉₀
• 分子量: 1243.77
• InChiKey: LDZBODHCBQSLBJ-UHFFFAOYSA-N

物化性质

• 密度：
  1.186±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  28.53
• 重原子数：
  96.0
• 可旋转键数：
  2.0
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  在 2,3-二氯-5,6-二氰基-1,4-苯醌 、 scandium tris(trifluoromethanesulfonate) 作用下， 以 甲苯 为溶剂， 反应 84.0h， 以57%的产率得到2,6,13,17-tetra-tert-butyl-4,15-di(4-tert-butyl-2,6-dimethylphenyl)quarteranthene
  参考文献：
  名称：

  Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

  摘要：

  The characteristics of the edge state, which is a peculiar magnetic state in zigzag-edged graphene nanoribbons (ZGNRs) that originates from electron- electron correlation in an edge-localized pi-state, are investigated by preparing and characterizing quarteranthene molecules. The molecular geometry that was determined from the X-ray analysis is consistent with a zigzag-edge-localized structure of unpaired electrons. The localized electrons are responsible for the peculiar magnetic (room-temperature ferromagnetic correlation), optical (the lowest-lying doubly excited state), and chemical (peroxide bond formation) behaviors. On the basis of these distinguishing properties and a careful consideration of the valence bonding, insight into the edge state of ZGNRs can be gained.

  DOI：

  10.1021/ja309599m
• 作为产物：
  描述：

  在 tin(ll) chloride 作用下， 以 甲苯 为溶剂， 反应 0.25h， 以0.119 g的产率得到
  参考文献：
  名称：

  Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

  摘要：

  The characteristics of the edge state, which is a peculiar magnetic state in zigzag-edged graphene nanoribbons (ZGNRs) that originates from electron- electron correlation in an edge-localized pi-state, are investigated by preparing and characterizing quarteranthene molecules. The molecular geometry that was determined from the X-ray analysis is consistent with a zigzag-edge-localized structure of unpaired electrons. The localized electrons are responsible for the peculiar magnetic (room-temperature ferromagnetic correlation), optical (the lowest-lying doubly excited state), and chemical (peroxide bond formation) behaviors. On the basis of these distinguishing properties and a careful consideration of the valence bonding, insight into the edge state of ZGNRs can be gained.

  DOI：

  10.1021/ja309599m