(1R,5R,11S,15S)-3,13-dimethoxy-8,18-diazaheptacyclo[13.5.2.25,11.02,14.04,12.06,10.016,20]tetracosa-2,4(12),6,9,13,16,19-heptaene | 610269-56-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1R,5R,11S,15S)-3,13-dimethoxy-8,18-diazaheptacyclo[13.5.2.25,11.02,14.04,12.06,10.016,20]tetracosa-2,4(12),6,9,13,16,19-heptaene
• CAS: 610269-56-2
• 化学式: C₂₄H₂₄N₂O₂
• 分子量: 372.467
• InChiKey: BFRUNIKIVVSZKO-KJGYPYNMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  50
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,5-bis(3-n-butyl-5-formyl-4-methyl-2-pyrrolylmethyl)-3,4-diethyl-1-H-pyrrole 、 (1R,5R,11S,15S)-3,13-dimethoxy-8,18-diazaheptacyclo[13.5.2.25,11.02,14.04,12.06,10.016,20]tetracosa-2,4(12),6,9,13,16,19-heptaene 在 三氟乙酸 、 zinc diacetate 作用下， 以 氯苯 为溶剂， 以18%的产率得到
  参考文献：
  名称：

  Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of a Porphyrin Dimer with π−π Stacking:  Remarkable Thermal Behavior in a Solid

  摘要：

  On heating, syn-diporphyrin zinc complexes fused with bis(ethano)dimethoxyanthracene, the crystal structure of which showed a unique trimeric assembly, extruded one ethylene molecule at 240-310 degrees C to give a porphyrin-naphthoporphyrin diad, and the second retro-Diels-Alder reaction and concomitant decomposition of the methoxy groups occurred at 280-350 degrees C to give the anthraquinone-fused diporphyrin, while the first thermal conversion of the anti-diporphyrin zinc complex occurred in a much lower temperature range (180-230 degrees C).

  DOI：

  10.1021/ja036203f
• 作为产物：
  描述：

  在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 (1R,5R,11S,15S)-3,13-dimethoxy-8,18-diazaheptacyclo[13.5.2.25,11.02,14.04,12.06,10.016,20]tetracosa-2,4(12),6,9,13,16,19-heptaene
  参考文献：
  名称：

  Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of a Porphyrin Dimer with π−π Stacking:  Remarkable Thermal Behavior in a Solid

  摘要：

  On heating, syn-diporphyrin zinc complexes fused with bis(ethano)dimethoxyanthracene, the crystal structure of which showed a unique trimeric assembly, extruded one ethylene molecule at 240-310 degrees C to give a porphyrin-naphthoporphyrin diad, and the second retro-Diels-Alder reaction and concomitant decomposition of the methoxy groups occurred at 280-350 degrees C to give the anthraquinone-fused diporphyrin, while the first thermal conversion of the anti-diporphyrin zinc complex occurred in a much lower temperature range (180-230 degrees C).

  DOI：

  10.1021/ja036203f