45-(tert-butyl)-12-(chloromethyl)-12-methyl-3,5-dioxo-9,15-dioxa-2,6,12-triaza-1,7(3,1)-dinaphthalena-4(1,3)-benzenacyclohexadecaphan-12-ium chloride | 1026988-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 45-(tert-butyl)-12-(chloromethyl)-12-methyl-3,5-dioxo-9,15-dioxa-2,6,12-triaza-1,7(3,1)-dinaphthalena-4(1,3)-benzenacyclohexadecaphan-12-ium chloride
• CAS: 1026988-19-1
• 化学式: C₄₀H₄₃ClN₃O₄*Cl
• 分子量: 700.705
• InChiKey: XMVKJLITSZWVLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.49
• 重原子数：
  49.0
• 可旋转键数：
  1.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  76.66
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  二氯甲烷 、 6-Tert-butyl-24-methyl-21,27-dioxa-2,10,24-triazahexacyclo[27.7.1.14,8.111,19.013,18.030,35]nonatriaconta-1(36),4(39),5,7,11,13,15,17,19(38),29(37),30,32,34-tridecaene-3,9-dione 以100%的产率得到45-(tert-butyl)-12-(chloromethyl)-12-methyl-3,5-dioxo-9,15-dioxa-2,6,12-triaza-1,7(3,1)-dinaphthalena-4(1,3)-benzenacyclohexadecaphan-12-ium chloride
  参考文献：
  名称：

  Fluorescent Chemosensor for Chloroalkanes

  摘要：

  Two structurally related macrocyclic amines with naphthalene groups are shown to act as fluorescent dosimeters for reactive chloroalkanes, including the common industrial solvent dichloromethane. The macrocyclic structures contain two NH residues which greatly accelerate N-alkylation by activating the chloride leaving group. The chemical reaction increases fluorescence intensity by promoting excimer emission and attenuating the quenching induced by photoinduced electron transfer (PET).

  DOI：

  10.1021/ol8003723