4,19,23,38-Tetraethyl-5,18,24,37-tetramethyl-8,15,27,34,39,40,41,42-octazaheptacyclo[34.2.1.13,6.117,20.122,25.09,14.028,33]dotetraconta-1(38),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32,34,36-octadecaene | 646069-93-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4,19,23,38-Tetraethyl-5,18,24,37-tetramethyl-8,15,27,34,39,40,41,42-octazaheptacyclo[34.2.1.13,6.117,20.122,25.09,14.028,33]dotetraconta-1(38),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32,34,36-octadecaene
• 英文别名: 4,19,23,38-tetraethyl-5,18,24,37-tetramethyl-8,15,27,34,39,40,41,42-octazaheptacyclo[34.2.1.13,6.117,20.122,25.09,14.028,33]dotetraconta-1(38),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32,34,36-octadecaene
• CAS: 646069-93-4
• 化学式: C₄₆H₅₂N₈
• 分子量: 716.972
• InChiKey: PLYMJRZSHZPQTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  54
• 可旋转键数：
  4
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  113
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  盐酸 、 荚基化铜 、 二氯甲烷 、 4,19,23,38-Tetraethyl-5,18,24,37-tetramethyl-8,15,27,34,39,40,41,42-octazaheptacyclo[34.2.1.13,6.117,20.122,25.09,14.028,33]dotetraconta-1(38),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32,34,36-octadecaene 以 四氢呋喃 为溶剂， 以55%的产率得到[(NCHCC(Me)C(Et)CNHCH2CC(Et)C(Me)CNHCHNC6H4NCHCC(Me)C(Et)CNHCH2CC(Et)C(Me)CNHCHNC6H4)Cu(I)2Cl2]*4(dichloromethane)
  参考文献：
  名称：

  Calix[4]pyrrole Schiff Base Macrocycles:  Novel Binucleating Ligands for Cu(I) and Cu(II)

  摘要：

  New bimetallic copper(I) and copper(II) complexes of dipyrromethane-derived Schiff base macrocycles are reported. Two different structural motifs were identified, providing support for the notion that ligands of this type can support a variety of coordination modes. In the case of the Cu(I) complexes, the metal centers were found to have a distorted tetrahedral geometry and be coordinated to two imine nitrogens on each side of the ligand, with the exact structure depending on the choice of Schiff base macrocycle. In contrast to what is seen for Cu(I), with Cu(II) as the coordinated cation the Cu(II) metal centers assumed distorted square planar geometries, and both pyrrole N-Cu and imine N-Cu interactions were confirmed by single-crystal X-ray diffraction analysis. This structural analysis revealed a copper-copper distance of 3.47 angstrom, while SQUID magnetic susceptibility data provided evidence for antiferromagnetic coupling between the two metal centers.

  DOI：

  10.1021/ic050690d

文献信息

• Calix[4]pyrrole Schiff Base Macrocycles:  Novel Binucleating Ligands for Cu(I) and Cu(II)
  作者：Jacqueline M. Veauthier、Elisa Tomat、Vincent M. Lynch、Jonathan L. Sessler、Utkir Mirsaidov、John T. Markert

  DOI：10.1021/ic050690d

  日期：2005.9.1

  New bimetallic copper(I) and copper(II) complexes of dipyrromethane-derived Schiff base macrocycles are reported. Two different structural motifs were identified, providing support for the notion that ligands of this type can support a variety of coordination modes. In the case of the Cu(I) complexes, the metal centers were found to have a distorted tetrahedral geometry and be coordinated to two imine nitrogens on each side of the ligand, with the exact structure depending on the choice of Schiff base macrocycle. In contrast to what is seen for Cu(I), with Cu(II) as the coordinated cation the Cu(II) metal centers assumed distorted square planar geometries, and both pyrrole N-Cu and imine N-Cu interactions were confirmed by single-crystal X-ray diffraction analysis. This structural analysis revealed a copper-copper distance of 3.47 angstrom, while SQUID magnetic susceptibility data provided evidence for antiferromagnetic coupling between the two metal centers.