9-amino-5-chloro-8-oxo-1H,8H-benzo[4,5]imidazo[1,2-a]thiochromeno[3',4':5,6]pyrano[4,3-d]pyridine-16-carbonitrile | 1574532-18-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 9-amino-5-chloro-8-oxo-1H,8H-benzo[4,5]imidazo[1,2-a]thiochromeno[3',4':5,6]pyrano[4,3-d]pyridine-16-carbonitrile
• 英文别名: 15-Amino-8-chloro-13-oxo-12-oxa-4-thia-16,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),5(10),6,8,14,17,19,21,23-decaene-25-carbonitrile；15-amino-8-chloro-13-oxo-12-oxa-4-thia-16,23-diazahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),5(10),6,8,14,17,19,21,23-decaene-25-carbonitrile
• CAS: 1574532-18-5
• 化学式: C₂₂H₁₁ClN₄O₂S
• 分子量: 430.874
• InChiKey: BKBQPRPOPYRCFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  30
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-氯硫代苯并二氢吡喃-4-酮 在 potassium hydroxide 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 生成 9-amino-5-chloro-8-oxo-1H,8H-benzo[4,5]imidazo[1,2-a]thiochromeno[3',4':5,6]pyrano[4,3-d]pyridine-16-carbonitrile
  参考文献：
  名称：

  A carbanion induced synthesis of highly congested pyrazole and imidazole containing heterocycles

  摘要：

  An efficient approach to the synthesis of highly congested di, penta and hexacyclic pyrazoles as well as imidazole fragment containing novel heterocyclic molecule has been developed through a carbanion induced transformation of suitably functionalized 2H-pyran-2-ones, benzo[h]chromene and thiochromeno[4,3-b]pyrans. Due to the presence of fluorescence, we report their prime application metal sensor as off/on switching in ferric ions. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.01.095

文献信息

• Photophysical and electrochemical studies of highly fluorescent pyrazole and imidazole containing heterocycles
  作者：Hardesh K. Maurya、Ch. Pavan Kumar、M. Chandrasekharam、Atul Gupta

  DOI：10.1016/j.dyepig.2016.09.030

  日期：2017.1

  Highly congested pyrazole and imidazole ring containing heterocycles were studied for their photophysical and electrochemical properties. TDDFT calculations of the molecules were carried out using B3LYP/G(d,p) level theory in DMF medium and the results were in good agreement with the experimental values. The imidazole derivatives showed a red shifted absorption peak (λmax, 455–474 nm) and higher molar

  研究了高度稠合的吡唑和咪唑环含杂环的光物理和电化学性质。在DMF介质中使用B3LYP / G（d，p）能级理论对分子进行TDDFT计算，结果与实验值吻合良好。咪唑衍生物显示出红移吸收峰（λ最大，455-474纳米）和较高的摩尔消光系数大于吡唑衍生物。在从吡唑到咪唑的π共轭增加的情况下，观察到发射最大值（537nm-565nm）中的红移。吸收和发射光谱的这些初步结果表明，这些分子可能具有有机应用的潜力。
• A carbanion induced synthesis of highly congested pyrazole and imidazole containing heterocycles
  作者：Hardesh K. Maurya、Atul Gupta

  DOI：10.1016/j.tetlet.2014.01.095

  日期：2014.3

  An efficient approach to the synthesis of highly congested di, penta and hexacyclic pyrazoles as well as imidazole fragment containing novel heterocyclic molecule has been developed through a carbanion induced transformation of suitably functionalized 2H-pyran-2-ones, benzo[h]chromene and thiochromeno[4,3-b]pyrans. Due to the presence of fluorescence, we report their prime application metal sensor as off/on switching in ferric ions. (C) 2014 Elsevier Ltd. All rights reserved.