4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-21,23-diphenyl-2,7,12,17,26,27,28,29-octazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(25),2,4,6(29),7,9,11(28),12,14,16(27),18,20,23-tridecaene-4,5,9,10,14,15-hexamine | 1199558-21-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-21,23-diphenyl-2,7,12,17,26,27,28,29-octazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(25),2,4,6(29),7,9,11(28),12,14,16(27),18,20,23-tridecaene-4,5,9,10,14,15-hexamine
• CAS: 1199558-21-8
• 化学式: C₄₅H₅₂N₁₄
• 分子量: 789.002
• InChiKey: ZWSDKHIUVTVFPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  59
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 以72%的产率得到4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-21,23-diphenyl-2,7,12,17,26,27,28,29-octazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(25),2,4,6(29),7,9,11(28),12,14,16(27),18,20,23-tridecaene-4,5,9,10,14,15-hexamine
  参考文献：
  名称：

  A ‘push–pull’ tropylium-fused aminoporphyrazine

  摘要：

  Crossover Linstead macrocyclization of cycloheptatrienylmaleonitrile and (dimethylamino)-maleonitrile gave access to an unsymmetrical (A(3)B) porphyrazine bearing six peripheral amino substituents and a fused cycloheptatrienyl ring. Subsequent hydride abstraction gave a tropylium-fused aminoporphyrazine, which contains both strongly electron-donating and withdrawing groups and thus can be labelled as a 'push-pull' macrocycle. Detailed structural studies of this novel porphyrazine are described. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.09.105

文献信息

• A ‘push–pull’ tropylium-fused aminoporphyrazine
  作者：Andrea Ruggiero、Matthew J. Fuchter、Okanya J. Kokas、Mihaela Negru、Andrew J.P. White、Peter R. Haycock、Brian M. Hoffman、Anthony G.M. Barrett

  DOI：10.1016/j.tet.2009.09.105

  日期：2009.11

  Crossover Linstead macrocyclization of cycloheptatrienylmaleonitrile and (dimethylamino)-maleonitrile gave access to an unsymmetrical (A(3)B) porphyrazine bearing six peripheral amino substituents and a fused cycloheptatrienyl ring. Subsequent hydride abstraction gave a tropylium-fused aminoporphyrazine, which contains both strongly electron-donating and withdrawing groups and thus can be labelled as a 'push-pull' macrocycle. Detailed structural studies of this novel porphyrazine are described. (C) 2009 Elsevier Ltd. All rights reserved.