1H-pyrrole-2-carboxylic acid, 5,5',5'',5'''-<(1-acetyl-4-piperidinylidene)bis<(2,6-dimethoxy-4,1-phenylene)oxy-3,1-propanediyloxy-2,1-phenylenemethylidyne>>-tetrakis(3,4-dimethyl)-, tetrakis(phenylmethyl) ester | 134691-05-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1H-pyrrole-2-carboxylic acid, 5,5',5'',5'''-<(1-acetyl-4-piperidinylidene)bis<(2,6-dimethoxy-4,1-phenylene)oxy-3,1-propanediyloxy-2,1-phenylenemethylidyne>>-tetrakis(3,4-dimethyl)-, tetrakis(phenylmethyl) ester
• 英文别名: 1H-pyrrole-2-carboxylic acid, 5,5',5'',5'''-[(1-acetyl-4-piperidinylidene)bis[(2,6-dimethoxy-4,1-phenylene)oxy-3,1-propanediyloxy-2,1-phenylenemethylidyne]]-tetrakis(3,4-dimethyl)-, tetrakis(phenylmethyl) ester
• CAS: 134691-05-7
• 化学式: C₉₉H₁₀₅N₅O₁₇
• 分子量: 1636.95
• InChiKey: NBXVOUGFLLZQIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.91
• 重原子数：
  121.0
• 可旋转键数：
  36.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  262.51
• 氢给体数：
  4.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  1H-pyrrole-2-carboxylic acid, 5,5',5'',5'''-<(1-acetyl-4-piperidinylidene)bis<(2,6-dimethoxy-4,1-phenylene)oxy-3,1-propanediyloxy-2,1-phenylenemethylidyne>>-tetrakis(3,4-dimethyl)-, tetrakis(phenylmethyl) ester 、 碘乙烷 生成 spiro<46H-10,13:15,18-dietheno-34,37-imino-29,32-nitrilo-28,38-<2.5>-endo-pyrrolo-metheno<2>pyrrolyl<5>ylidene)-6H,14H,32H-dibenzo<1.5.15.19>tetraoxacyclotetratriacontin-14,4'-piperidinium>, 1',1'-diethyl-7,8,21,22-tetrahydro-11,17,52,55-tetra...
  参考文献：
  名称：

  Porphyrin-cyclophanes: Inclusion complexation and x-ray crystal structure of a zinc octamethyldiphenylporphyrin

  摘要：

  The synthesis, characterization, and complexation properties of two novel porphyrincyclophanes are reported. In the first system, one face of an octamethyldiphenylporphyrin is capped by one diphenylmethane unit. In the second system, both faces of a tetraphenylporphyrin are strapped by diphenylmethane units. The X-ray crystal structure has been determined for the singly-capped zinc octamethyldiphenylporphyrin.

  DOI：

  10.1016/s0040-4020(01)81777-4
• 作为产物：
  描述：

  1-acetyl-4,4-bis(4-<3-(2-formylphenoxy)propoxy>-3,5-dimethoxyphenyl)piperidine 、 3,4-dimethyl-pyrrole-2-carboxylic acid benzyl ester 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 0.33h， 以90%的产率得到1H-pyrrole-2-carboxylic acid, 5,5',5'',5'''-<(1-acetyl-4-piperidinylidene)bis<(2,6-dimethoxy-4,1-phenylene)oxy-3,1-propanediyloxy-2,1-phenylenemethylidyne>>-tetrakis(3,4-dimethyl)-, tetrakis(phenylmethyl) ester
  参考文献：
  名称：

  Porphyrin-cyclophanes: Inclusion complexation and x-ray crystal structure of a zinc octamethyldiphenylporphyrin

  摘要：

  The synthesis, characterization, and complexation properties of two novel porphyrincyclophanes are reported. In the first system, one face of an octamethyldiphenylporphyrin is capped by one diphenylmethane unit. In the second system, both faces of a tetraphenylporphyrin are strapped by diphenylmethane units. The X-ray crystal structure has been determined for the singly-capped zinc octamethyldiphenylporphyrin.

  DOI：

  10.1016/s0040-4020(01)81777-4