4-[[4-[16-[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]phenyl]iminomethyl]-N,N-dimethylaniline | 1020762-64-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 4-[[4-[16-[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]phenyl]iminomethyl]-N,N-dimethylaniline
• CAS: 1020762-64-4
• 化学式: C₄₂H₅₄N₆O₄
• 分子量: 706.929
• InChiKey: VIHOWILCOMSODT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  52
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  74.6
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  zinc perchlorate 、 4-[[4-[16-[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]phenyl]iminomethyl]-N,N-dimethylaniline 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Diaza-18-crown-6 based chromophores for modulation of two-photon absorption cross-section by metal ions

  摘要：

  Two chromophores with diaza-18-crown-6 as receptor have been synthesized in high yields. The electronic structure, one-photon absorption (OPA) spectra, and two-photon absorption (TPA) properties have been studied in detail. When no metal ion is added as input, both show negligible TPA cross-section (sigma(2)). However, in the presence of Zn(II)/Cd(II)/Mg(II)/Ca(II) ion, each exhibits large TPA cross-section value. Binding of metal ion in the receptor increases the symmetric charge transfer leading to large sigma(2) values. Theoretical calculations at the B3LYP functional with 6-31G* and LanL2DZ mixed basis set under DFT formalism support experimental results. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.01.019