5,6,7,8,10,11,12,13,19,20-decahydrodibenzo<1,4,11,8,14>-trithiadiazacycloheptadecine | 113814-36-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5,6,7,8,10,11,12,13,19,20-decahydrodibenzo<1,4,11,8,14>-trithiadiazacycloheptadecine
• 英文别名: 1,12-diaza-3,4:9,10-dibenzo-5,8,15-trithiacycloheptadecane；5,6,7,8,10,11,12,13,19,20-decahydrodibenzo[e,p][1,4,11,8,14]-trithiadiazacycloheptadecine；2,5,16-Trithia-13,19-diazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
• CAS: 113814-36-1
• 化学式: C₂₀H₂₆N₂S₃
• 分子量: 390.638
• InChiKey: PSTASHLBPQOFCI-UHFFFAOYSA-N

物化性质

• 熔点：
  78 °C(Solvent: Acetonitrile)
• 沸点：
  579.0±50.0 °C(predicted)
• 密度：
  1.110±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  100
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  silver nitrate 、 5,6,7,8,10,11,12,13,19,20-decahydrodibenzo<1,4,11,8,14>-trithiadiazacycloheptadecine 在 LiClO₄ 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Macrocyclic ligand design. Effect of donor-set and ringsize variation on silver(I)/lead(II) discrimination within an extended series of dibenzo substituted rings

  摘要：

  The effect of systematic variation of the donor-atom set within dibenzo-substituted, 17- to 20-membered macrocycles on their ability to discriminate between silver(I) and lead(II) has been investigated. The log K values for the respective complexes. determined potentiometrically in 95% methanol (l = 0.1 mol dm(-3), NEt(4)ClO(4)), show that successive replacement of either nitrogen or oxygen heteroatoms by thioether donors leads to increasing affinity for silver(I) relative to lead(II), as does the incorporation of an 'aliphatic' NON or NSN donor sequence in the structure. For the 17-membered system incorporating a S2N2S-donor set, exceptional discrimination (of the order of 10(9)) was observed. The characterisation of selected complexes has included the crystal structure of the sliver perchlorate complex of the 17-membered ON2S2 macrocycle (L(17)). The silver ion in [AgL(17)]ClO4 has a very distorted trigonal-bipyramidal geometry with all metal to donor bond lengths appearing normal. The complex crystallises in the monoclinic space group P2(1)/n with lattice parameters a = 19.410(4), b = 9.602(2), c = 12.747(3) Angstrom, beta = 103.67(2)degrees and Z = 4.

  DOI：

  10.1039/dt9950001127
• 作为产物：
  描述：

  在 Sodium tetraborate decahydrate 、 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 5,6,7,8,10,11,12,13,19,20-decahydrodibenzo<1,4,11,8,14>-trithiadiazacycloheptadecine
  参考文献：
  名称：

  Baldwin, Darren; Duckworth, Paul A.; Erickson, Gary R., Australian Journal of Chemistry, 1987, vol. 40, # 11, p. 1861 - 1872

  摘要：

  DOI：

文献信息

• Rational ligand design for metal ion recognition. Synthesis of a N-benzylated N2S3-donor macrocycle for enhanced silver(i) discrimination
  作者：Ioana M. Vasilescu、David J. Bray、Jack K. Clegg、Leonard F. Lindoy、George V. Meehan、Gang Wei

  DOI：10.1039/b613636m

  日期：——

  Four previously documented ligand design strategies for achieving Ag(I) discrimination have been applied to the design of a new N-benzylated N2S3-donor macrocycle; the latter shows high selectivity for Ag(I) over Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Pb(II) in log K and bulk membrane transport studies.

  四种先前记录的用于实现 Ag(I) 辨别的配体设计策略已应用于新的 N-苄基化 N2S3 供体大环的设计；在 log K 和本体膜传输研究中，后者对 Ag(I) 的选择性高于 Co(II)、Ni(II)、Cu(II)、Zn(II)、Cd(II) 和 Pb(II)。
• Preparation and structures of the nickel(II) and silver(I) complexes of a 17-membered dibenzo macrocycle with an n2s3 donor set
  作者：Uwe Kallert、Rainer Mattes

  DOI：10.1016/s0277-5387(00)83317-3

  日期：1992.1

  The nickel(II) and silver(I) complexes [Ni(L1)ClO4]ClO4 and [Ag(L1)]ClO4 of the 17-membered dibenzo macrocyclic ligand L1 with an N2S3 donor atom set have been prepared and characterized by X-ray crystal structure determinations. Nickel(II) is octahedrally coordinated by the five donor atoms of L1 and a perchlorate oxygen atom. The overall symmetry of the [Ni(L1)]2+ moiety is close to m symmetry. In

  具有N 2 S 3供体原子的17元二苯并大环配体L 1的镍（II）和银（I）络合物[Ni（L 1）ClO 4 ] ClO 4和[Ag（L 1）] ClO 4通过X射线晶体结构测定已经制备并表征了样品。镍（II）由L 1的五个供体原子和高氯酸根氧原子八面体配位。[Ni（L 1）] 2+部分的整体对称性接近于m对称性。在[Ag（L 1）] +，配体的所有五个供体原子都结合到金属离子上。配位多面体最好形容为扭曲的五边形双锥体。的这个和其内HN（CH相关配体的构象2）2 X（CH 2）2 NH片段（X = O，N或S）将被讨论。
• Dalton communications. Metal-ion recognition. Donor-set control of silver(I)/lead(II) discrimination using mixed-donor macrocyclic ligands
  作者：Kenneth R. Adam、Darren S. Baldwin、Alan Bashall、Leonard F. Lindoy、Mary McPartlin、Harold R. Powell

  DOI：10.1039/dt9940000237

  日期：——

  The systematic variation of the donor atom set in a dibenzo-substituted, 17-membered ring structure on the ability of the resultant systems to discriminate between silver(I) and lead(ll) has been performed; the compound containing a S2N2S-donor set yielded discrimination of the order of 10(9) in favour of silver(I).
• Baldwin, Darren; Lindoy, Leonard F.; Graddon, Douglas P., Australian Journal of Chemistry, 1988, vol. 41, # 9, p. 1347 - 1352
  作者：Baldwin, Darren、Lindoy, Leonard F.、Graddon, Douglas P.

  DOI：——

  日期：——
• BALDWIN, DARREN;DUCKWORTH, PAUL A.;ERICKSON, GARY R.;LINDOY, LEONARD F.;M+, AUSTRAL. J. CHEM., 40,(1987) N 11, 1861-1872
  作者：BALDWIN, DARREN、DUCKWORTH, PAUL A.、ERICKSON, GARY R.、LINDOY, LEONARD F.、M+

  DOI：——

  日期：——