2-(2,5,13,16,19-Pentazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaen-16-yl)ethanamine | 1431607-89-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-(2,5,13,16,19-Pentazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaen-16-yl)ethanamine
• CAS: 1431607-89-4
• 化学式: C₂₂H₃₄N₆
• 分子量: 382.552
• InChiKey: SLNVMJRNMOWVPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  77.4
• 氢给体数：
  5
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cadmium(II) perchlorate hexahydrate 、 2-(2,5,13,16,19-Pentazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaen-16-yl)ethanamine 以 乙腈 为溶剂， 反应 3.0h， 以53%的产率得到
  参考文献：
  名称：

  Cd(II) complexes with pendant armed oxa- and azamacrocyclic ligands

  摘要：

  The coordination capability of the pendant-arm macrocyclic ligands - with different sizes, nature and number of the donor atoms - dioxotriaza 17-membered (L-1) and pentaaza 17-membered (L-2) towards nitrate and perchlorate Cd(II) salts, has been investigated. The complexes were prepared in 1:1 metal/ligand molar ratio. The characterization carried out by elemental analysis, FAB mass spectrometry, IR and NMR spectroscopy, conductivity measurements, together with the crystal structure of the complexes [CdL1(CH3CN)](ClO4)(2)center dot CH3CN and [CdL2](ClO4)(2) confirms the formation of mononuclear complexes in all cases. The X-ray diffraction of [CdL1(CH3CN)](ClO4)(2)center dot CH3CN complex presents a mononuclear endomacrocyclic structure with the metal ion coordinated by the five donor atoms from the macrocyclic framework, the amine group from the pendant-arm and one acetonitrile molecule, in a distorted pentagonal bipyramid geometry. The complex [CdL2](ClO4)(2) is also mononuclear, but the cadmium ion is in a distorted trigonal prism environment coordinated by the six nitrogen donor atoms from the ligand. In both cases, the perchlorate ions do not participate in the coordination to the metal ion, but they are involved in numerous hydrogen bond interactions inter- and intramolecular with phenoxy and amino-groups. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.01.040
• 作为产物：
  描述：

  三(2-氨基乙基)胺 、 2,2′-(ethane-1,2-diildiamine)bisbenzaldehyde 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以52%的产率得到2-(2,5,13,16,19-Pentazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaen-16-yl)ethanamine
  参考文献：
  名称：

  Cd(II) complexes with pendant armed oxa- and azamacrocyclic ligands

  摘要：

  The coordination capability of the pendant-arm macrocyclic ligands - with different sizes, nature and number of the donor atoms - dioxotriaza 17-membered (L-1) and pentaaza 17-membered (L-2) towards nitrate and perchlorate Cd(II) salts, has been investigated. The complexes were prepared in 1:1 metal/ligand molar ratio. The characterization carried out by elemental analysis, FAB mass spectrometry, IR and NMR spectroscopy, conductivity measurements, together with the crystal structure of the complexes [CdL1(CH3CN)](ClO4)(2)center dot CH3CN and [CdL2](ClO4)(2) confirms the formation of mononuclear complexes in all cases. The X-ray diffraction of [CdL1(CH3CN)](ClO4)(2)center dot CH3CN complex presents a mononuclear endomacrocyclic structure with the metal ion coordinated by the five donor atoms from the macrocyclic framework, the amine group from the pendant-arm and one acetonitrile molecule, in a distorted pentagonal bipyramid geometry. The complex [CdL2](ClO4)(2) is also mononuclear, but the cadmium ion is in a distorted trigonal prism environment coordinated by the six nitrogen donor atoms from the ligand. In both cases, the perchlorate ions do not participate in the coordination to the metal ion, but they are involved in numerous hydrogen bond interactions inter- and intramolecular with phenoxy and amino-groups. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.01.040