1,2-bis(16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)disulfane | 84162-07-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1,2-bis(16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)disulfane
• CAS: 84162-07-2
• 化学式: C₂₈H₃₆N₂O₁₄S₂
• 分子量: 688.731
• InChiKey: IIPIXTSPDMMIDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.94
• 重原子数：
  46.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  178.58
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  1,2-bis(16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)disulfane 在 盐酸 、 三乙胺 、 锌 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 cis-1-[cis-(3-methyl-6,7,9,10,12,13,15,16-octahydro[1,4,7,10,13]pentaoxacyclopentadecyno[2,3-f][1,3]benzothiazol-2(3H)-ylidene)methylimino]naphthalen-2-one
  参考文献：
  名称：

  摘要：

  A method for the synthesis of the spirobenzothiazolinonaphthoxazine, stable in the merocyanine form and containing a crown-ether fragment was developed. The complexing properties of the prepared merocyanine compound and the spectroscopic and photochromic characteristics of its complexes with alkaline earth metal cations were studied by NMR and UV spectroscopy. The results were analyzed using quantum-chemical calculations. The addition of alkaline earth metal perchlorates to a solution of a crown ether-containing merocyanine dye in MeCN results in the coordination of metal cations to two binding centers, namely, the crown-ether fragment and the merocyanine oxygen atom. This gives rise to two types of complexes, which differ substantially in their structurally. The complexation. induces changes in the UV spectra and influences on the photochromic behavior of the prepared compound.

  DOI：

  10.1023/a:1020950620582
• 作为产物：
  描述：

  17-bromo-18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene 在 sodium disulfide 作用下， 生成 1,2-bis(16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)disulfane
  参考文献：
  名称：

  摘要：

  A method for the synthesis of the spirobenzothiazolinonaphthoxazine, stable in the merocyanine form and containing a crown-ether fragment was developed. The complexing properties of the prepared merocyanine compound and the spectroscopic and photochromic characteristics of its complexes with alkaline earth metal cations were studied by NMR and UV spectroscopy. The results were analyzed using quantum-chemical calculations. The addition of alkaline earth metal perchlorates to a solution of a crown ether-containing merocyanine dye in MeCN results in the coordination of metal cations to two binding centers, namely, the crown-ether fragment and the merocyanine oxygen atom. This gives rise to two types of complexes, which differ substantially in their structurally. The complexation. induces changes in the UV spectra and influences on the photochromic behavior of the prepared compound.

  DOI：

  10.1023/a:1020950620582