ethyl 7,13-bis(4-(tert-butyl)phenyl)-10,12-dihydro-8H-8,12-ethanofluorantheno[8,9-f]isoindole-9-carboxylate | 1226965-83-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: ethyl 7,13-bis(4-(tert-butyl)phenyl)-10,12-dihydro-8H-8,12-ethanofluorantheno[8,9-f]isoindole-9-carboxylate
• CAS: 1226965-83-8
• 化学式: C₄₇H₄₅NO₂
• 分子量: 655.88
• InChiKey: QFOGDBBMBOZONZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.29
• 重原子数：
  50.0
• 可旋转键数：
  4.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  42.09
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  ethyl 7,13-bis(4-(tert-butyl)phenyl)-10,12-dihydro-8H-8,12-ethanofluorantheno[8,9-f]isoindole-9-carboxylate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.5h， 生成
  参考文献：
  名称：

  Synthesis of Tetrabenzoporphyrins Fused with Fluoranthenes

  摘要：

  Tetrabenzoporphyrins fused with fluoranthenes were prepared by the retro Diels-Alder reaction of the precursors composed of a porphyrin and four fluoranthenes connected with bicyclo[2.2.2]octadiene (BCOD). These porphyrins exhibited the Soret (480-494 nm, epsilon = 243,000-277,000) and intense Q bands (739-760 nm, epsilon = 375,000-509,000). Free bases and Zn complexes of them fluoresce at 760 nm and 746 nm with small Storks shifts and high quantum yields of 30 and 10 %, respectively.

  DOI：

  10.3987/com-09-s(s)98
• 作为产物：
  描述：

  7,9-bis(4-t-butylphenyl)-8H-cyclopenta[a]acenaphthylen-8-one 、 ethyl 4,7-dihydro-4,7-ethano-2H-isoindole-1-carboxylate 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 氯仿 为溶剂， 反应 73.0h， 以62%的产率得到ethyl 7,13-bis(4-(tert-butyl)phenyl)-10,12-dihydro-8H-8,12-ethanofluorantheno[8,9-f]isoindole-9-carboxylate
  参考文献：
  名称：

  Synthesis of Tetrabenzoporphyrins Fused with Fluoranthenes

  摘要：

  Tetrabenzoporphyrins fused with fluoranthenes were prepared by the retro Diels-Alder reaction of the precursors composed of a porphyrin and four fluoranthenes connected with bicyclo[2.2.2]octadiene (BCOD). These porphyrins exhibited the Soret (480-494 nm, epsilon = 243,000-277,000) and intense Q bands (739-760 nm, epsilon = 375,000-509,000). Free bases and Zn complexes of them fluoresce at 760 nm and 746 nm with small Storks shifts and high quantum yields of 30 and 10 %, respectively.

  DOI：

  10.3987/com-09-s(s)98