ZINC;4-[[[15-(dimethylcarbamoyl)-4,5,9,10,18,19-hexakis[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-2,7,12,16,20,21-hexaza-14,22-diazanidatetracyclo[15.2.1.13,6.18,11]docosa-1,3,5,7,9,11(21),12,15,17(20),18-decaene-13-carbonyl]-methylamino]methyl]benzoic acid | 1001203-08-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: ZINC;4-[[[15-(dimethylcarbamoyl)-4,5,9,10,18,19-hexakis[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-2,7,12,16,20,21-hexaza-14,22-diazanidatetracyclo[15.2.1.13,6.18,11]docosa-1,3,5,7,9,11(21),12,15,17(20),18-decaene-13-carbonyl]-methylamino]methyl]benzoic acid
• CAS: 1001203-08-2
• 化学式: C₉₉H₁₁₈N₁₀O₂₈*Zn
• 分子量: 1961.47
• InChiKey: ABZDBGCSIZNNNT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  7.01
• 重原子数：
  138
• 可旋转键数：
  65
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  445
• 氢给体数：
  7
• 氢受体数：
  36

反应信息

• 作为产物：
  描述：

  在 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 丙醇 、 氯仿 为溶剂， 反应 60.0h， 以55%的产率得到ZINC;4-[[[15-(dimethylcarbamoyl)-4,5,9,10,18,19-hexakis[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-2,7,12,16,20,21-hexaza-14,22-diazanidatetracyclo[15.2.1.13,6.18,11]docosa-1,3,5,7,9,11(21),12,15,17(20),18-decaene-13-carbonyl]-methylamino]methyl]benzoic acid
  参考文献：
  名称：

  Multigram Synthesis of a Water-Soluble Porphyrazine and Derived seco-Porphyrazine Labeling Agents

  摘要：

  Porphyrazine III has been synthesized on a large scale (18.4 g), with minimal chromatographic purification by employing a novel one-pot, 3-step sequence. Two dinitrile precursors I and II, the latter of which consisted of a mixture of geometric isomers, were transformed, via the corresponding pyrroline diimines, into a mixture of III and the octa-Ar-1-porphyrazine. Isolated macrocycle III was subsequently transformed into IV, a water-soluble seco-porphyrazine suitable for the labeling of biological vectors.

  DOI：

  10.1021/ol702481x