N'-[[3,5-bis[[[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-sulfanylmethylidene]amino]methyl]-2,4,6-triethylphenyl]methyl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamimidothioic acid | 1396168-78-7

• 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: N'-[[3,5-bis[[[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-sulfanylmethylidene]amino]methyl]-2,4,6-triethylphenyl]methyl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamimidothioic acid
• CAS: 1396168-78-7
• 化学式: C₇₈H₆₀N₆O₁₅S₃
• 分子量: 1417.56
• InChiKey: VPSWTGRDIJZTPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.4
• 重原子数：
  102
• 可旋转键数：
  15
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  304
• 氢给体数：
  12
• 氢受体数：
  21

反应信息

• 作为反应物：
  描述：

  N'-[[3,5-bis[[[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-sulfanylmethylidene]amino]methyl]-2,4,6-triethylphenyl]methyl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamimidothioic acid 、 苯酸四丁基铵 以 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of a new tripodal chemosensor based on 2,4,6-triethyl-1,3,5-trimethylbencene scaffolding bearing thiourea and fluorescein for the chromo-fluorogenic detection of anions

  摘要：

  A tripodal receptor containing thiourea as binding site and fluorescein as signalling subunit has been designed, synthesized and used for the colorimetric detection of basic anions in DMSO solutions. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.07.039
• 作为产物：
  描述：

  异硫氰酸荧光素酯 、 1,3,5-三(氨基甲基)-2,4,6-三乙基苯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以28%的产率得到N'-[[3,5-bis[[[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-sulfanylmethylidene]amino]methyl]-2,4,6-triethylphenyl]methyl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamimidothioic acid
  参考文献：
  名称：

  Synthesis of a new tripodal chemosensor based on 2,4,6-triethyl-1,3,5-trimethylbencene scaffolding bearing thiourea and fluorescein for the chromo-fluorogenic detection of anions

  摘要：

  A tripodal receptor containing thiourea as binding site and fluorescein as signalling subunit has been designed, synthesized and used for the colorimetric detection of basic anions in DMSO solutions. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.07.039