2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene | 1317962-72-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene
• 英文别名: 10,14,29,33-Tetraoxa-2,22-diazapentacyclo[32.4.0.04,9.015,20.023,28]octatriaconta-1(38),2,4,6,8,15,17,19,21,23,25,27,34,36-tetradecaene；10,14,29,33-tetraoxa-2,22-diazapentacyclo[32.4.0.04,9.015,20.023,28]octatriaconta-1(38),2,4,6,8,15,17,19,21,23,25,27,34,36-tetradecaene
• CAS: 1317962-72-3
• 化学式: C₃₂H₃₀N₂O₄
• 分子量: 506.601
• InChiKey: ISPQPDVDOUJTIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  61.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene 、 cobalt(II) thiocyanate 以 乙醇 为溶剂， 生成 [Co(2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene)](NCS)2
  参考文献：
  名称：

  Spectral, structural elucidation and coordination abilities of Co(II) and Mn(II) coordination entities of 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene

  摘要：

  Designing tactics were tailored and followed by synthetic and formulation methodologies to prepare 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene. Spectral techniques (MS, infrared, H-1 NMR, C-13 NMR, electronic and EPR), physiochemical measurements (elemental analysis, molar conductance and magnetic susceptibility), electrochemistry (cyclic voltammetry) and classical mechanics (molecular modeling) were employed for structural elucidation of Co(II) and Mn(II) coordination entities having N2O4 chromophore. Comparative spectral analysis revealed legating nature of N2O4 donor macrocycle and confirmed host/guest connectivity between ligand and metal(s). Mass spectrometry (MS) determined 1:1 stoichiometry in CEs. Further electrochemical study confirmed change in oxidation and reduction patterns of CEs. Inhibiting potential (antifungal screened against Aspergillus flavus) showed enhanced antimicrobial properties of CEs as compared to ligand. Molecular modeling was employed to find out different molecular features along with their stabilization energies. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.04.017

文献信息

• Spectral, structural elucidation and coordination abilities of Co(II) and Mn(II) coordination entities of 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene
  作者：Kumar Rajiv、Johar Rajni

  DOI：10.1016/j.saa.2011.04.017

  日期：2011.9

  Designing tactics were tailored and followed by synthetic and formulation methodologies to prepare 2,6,11,15-tetraoxa-9,17-diaza-1,7,10,16-(1,2)-tetrabenzenacyclooctadecaphan-8,17-diene. Spectral techniques (MS, infrared, H-1 NMR, C-13 NMR, electronic and EPR), physiochemical measurements (elemental analysis, molar conductance and magnetic susceptibility), electrochemistry (cyclic voltammetry) and classical mechanics (molecular modeling) were employed for structural elucidation of Co(II) and Mn(II) coordination entities having N2O4 chromophore. Comparative spectral analysis revealed legating nature of N2O4 donor macrocycle and confirmed host/guest connectivity between ligand and metal(s). Mass spectrometry (MS) determined 1:1 stoichiometry in CEs. Further electrochemical study confirmed change in oxidation and reduction patterns of CEs. Inhibiting potential (antifungal screened against Aspergillus flavus) showed enhanced antimicrobial properties of CEs as compared to ligand. Molecular modeling was employed to find out different molecular features along with their stabilization energies. (C) 2011 Elsevier B.V. All rights reserved.