1'-hexyl-6-nitro-3'-spirocyclohexylspiro-[2H-1-benzopyran-2,2'-indoline] | 1273133-61-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 1'-hexyl-6-nitro-3'-spirocyclohexylspiro-[2H-1-benzopyran-2,2'-indoline]
• CAS: 1273133-61-1
• 化学式: C₂₇H₃₂N₂O₃
• 分子量: 432.563
• InChiKey: DHIPDAPQYNDSHY-UHFFFAOYSA-N

物化性质

• 熔点：
  122-124 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
• 沸点：
  589.6±50.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.0
• 重原子数：
  32.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  55.61
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1'-hexyl-6-nitro-3'-spirocyclohexylspiro-[2H-1-benzopyran-2,2'-indoline] 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Steric and substituent control on the photoreversibility of some novel N-alkyl-3,3′-disubstituted-6-nitro-indolospirobenzopyrans: Evaluation using UV spectroscopic studies

  摘要：

  A series of novel 6-nitro substituted indolospirobenzopyrans are reported. The effects of substitution on their photoreversibility are investigated by: synthesising derivatives that possess sterically hindering (with regard to the spiropyran-opening reversible arrow closing) groups contained within the spirocyclic skeleton. Specifically, spirobenzopyrans possessing combinations of various N-alkyl, and/or, simultaneously, 3,3'-geminal methyl and/or cyclohexyl groups are synthesised. Further, these systems are evaluated in three solvents: methanol, acetonitrile and dichloroethane. The thermal decolourisation rates of the gem-dimethyl and 3,3'-cyclohexyl compounds are additionally evaluated at the temperature of 50 degrees C. The above systems, and changes in physical parameters are extensively evaluated, and the subsequent biasing of the equilibria established using UV spectroscopy. Rates of colourisation, decolourisation and the equilibrium constants are obtained. The overall photochromic 'tuneability' of these systems is subsequently established. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.10.006
• 作为产物：
  描述：

  以 乙腈 为溶剂， 生成 1'-hexyl-6-nitro-3'-spirocyclohexylspiro-[2H-1-benzopyran-2,2'-indoline]
  参考文献：
  名称：

  Steric and substituent control on the photoreversibility of some novel N-alkyl-3,3′-disubstituted-6-nitro-indolospirobenzopyrans: Evaluation using UV spectroscopic studies

  摘要：

  A series of novel 6-nitro substituted indolospirobenzopyrans are reported. The effects of substitution on their photoreversibility are investigated by: synthesising derivatives that possess sterically hindering (with regard to the spiropyran-opening reversible arrow closing) groups contained within the spirocyclic skeleton. Specifically, spirobenzopyrans possessing combinations of various N-alkyl, and/or, simultaneously, 3,3'-geminal methyl and/or cyclohexyl groups are synthesised. Further, these systems are evaluated in three solvents: methanol, acetonitrile and dichloroethane. The thermal decolourisation rates of the gem-dimethyl and 3,3'-cyclohexyl compounds are additionally evaluated at the temperature of 50 degrees C. The above systems, and changes in physical parameters are extensively evaluated, and the subsequent biasing of the equilibria established using UV spectroscopy. Rates of colourisation, decolourisation and the equilibrium constants are obtained. The overall photochromic 'tuneability' of these systems is subsequently established. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.10.006