Butyl 4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoate | 1001203-17-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Butyl 4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoate
• CAS: 1001203-17-3
• 化学式: C₁₃₃H₁₇₆N₁₀O₃₂
• 分子量: 2426.91
• InChiKey: HTCVSQFGLDUUSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.8
• 重原子数：
  175
• 可旋转键数：
  81
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  419
• 氢给体数：
  2
• 氢受体数：
  40

反应信息

• 作为反应物：
  描述：

  Butyl 4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoate 在 zinc diacetate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以6.95 g的产率得到ZINC;butyl 4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoate
  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
• 作为产物：
  描述：

  Magnesium;4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoic acid 在 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成 Butyl 4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoate
  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