zinc-5,15-(p-butyloxyphenyl)-2,8,12,18-tetramethyl-3,7,13,17-tetraethylporphyrin | 298711-82-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: zinc-5,15-(p-butyloxyphenyl)-2,8,12,18-tetramethyl-3,7,13,17-tetraethylporphyrin
• CAS: 298711-82-7
• 化学式: C₅₂H₆₀N₄O₂Zn
• 分子量: 838.464
• InChiKey: BDBZKNWYLMWXEG-HGBHZWLNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  5,15-(p-butyloxyphenyl)-2,8,12,18-tetramethyl-3,7,13,17-tetraethylporphyrin 、 zinc diacetate 以 苯 为溶剂， 生成 zinc-5,15-(p-butyloxyphenyl)-2,8,12,18-tetramethyl-3,7,13,17-tetraethylporphyrin
  参考文献：
  名称：

  摘要：

  Spectrophoiometric titration and computer simulation were used to study how the nature of porphyrin and extra ligand affect the formation of extra complexes of zincporphyrins in o-xylene. The compounds under study were zincporphyrins (ZnP) with different substituents and phenyl radicals in meso-positions (zinc-5,15-(p-butyloxyphenyl)-2,8, 12,18-tetramethyl-3,7,13,17-tetraethylporphyrin (ZnPl), zinc-5,15-(p-butyloxyphenyl)-2,8, 12,18-tetramethyl-3,7,13,17-tetrabutylporphyrin (ZnP2) zinctetraphenylporphine (ZnP3), and zinc complexes with overlapped porphyrin (ZnP4). N-Methylimidazole, imidazole, pyridine, 3,5-dimethylpyrazole, and dimethylformamide were used as extra ligands (L). The strength of Zn-L bonding was found to decrease in extra complexes (L)ZnP in the series of ZnP as follows: ZnP4 > ZnP1 > ZnP2 > ZnP3. It was established that the stability constant (logK(st)) for sterically nonstressed complexes (L)ZnP4 linearly increases with growth in the extra ligand basicity (log KBH+) and is proportional to the shift of the main absorption bands (Delta lambda) in the electronic spectra of extra complexes of zinctetraphenylporphine. For spatial ly distorted (L)ZnP1, (L)ZnP2, and (L)ZnP3, the values of logK(st) and log KBH+, as well as logK(St) and Delta lambda, change symbatically. The geometric structure and energy characteristics of pentacoordinated zincporphyrins were calculated by quantum-chemical methods. Correlations were established between the calculated values of the energy of the interaction of the central metal atom with the extra ligand molecule and the stability of the extra complexes of zincporphyrins.

  DOI：

  10.1023/a:1009538009930