α,α'-bis(N'-1-naphthylthioureylene)-m-xylene | 188426-02-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: α,α'-bis(N'-1-naphthylthioureylene)-m-xylene
• 英文别名: 1-naphthalen-1-yl-3-[[3-[(naphthalen-1-ylcarbamothioylamino)methyl]phenyl]methyl]thiourea
• CAS: 188426-02-0
• 化学式: C₃₀H₂₆N₄S₂
• 分子量: 506.695
• InChiKey: CIOYLGBCQXLEMH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.97
• 重原子数：
  36.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  48.12
• 氢给体数：
  4.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  α,α'-bis(N'-1-naphthylthioureylene)-m-xylene 在 四丁基氯化铵 作用下， 以 氘代二甲亚砜 为溶剂， 生成
  参考文献：
  名称：

  Strong hydrogen bond-mediated complexation of H2PO4− by neutral bis-thiourea hosts

  摘要：

  Highly preorganized bis-thiourea receptors based on a xanthene spacer selectively (H2PO4- > CH3COO- > Cl-) bind dihydrogenphosphate via multitopic hydrogen bonding, giving stronger complexes with H2PO4- than any synthetic neutral receptor known so far. The high complexation strengths are rationalized by the hydrogen bond donor strength of the thiourea groups and by host preorganization. The hydrogen bond acceptor strengths of the guest anions and, for small ions, guest solvation explain the observed selectivity of complexation in dimethyl sulfoxide(DMSO). (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01094-0
• 作为产物：
  描述：

  以 氘代二甲亚砜 为溶剂， 生成 α,α'-bis(N'-1-naphthylthioureylene)-m-xylene
  参考文献：
  名称：

  Strong hydrogen bond-mediated complexation of H2PO4− by neutral bis-thiourea hosts

  摘要：

  Highly preorganized bis-thiourea receptors based on a xanthene spacer selectively (H2PO4- > CH3COO- > Cl-) bind dihydrogenphosphate via multitopic hydrogen bonding, giving stronger complexes with H2PO4- than any synthetic neutral receptor known so far. The high complexation strengths are rationalized by the hydrogen bond donor strength of the thiourea groups and by host preorganization. The hydrogen bond acceptor strengths of the guest anions and, for small ions, guest solvation explain the observed selectivity of complexation in dimethyl sulfoxide(DMSO). (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01094-0