2-(2,5,8,20,23,26-Hexaoxa-11,13,15,17-tetrathiatricyclo[25.4.0.012,16]hentriaconta-1(31),12(16),27,29-tetraen-14-ylidene)-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole | 958249-81-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(2,5,8,20,23,26-Hexaoxa-11,13,15,17-tetrathiatricyclo[25.4.0.012,16]hentriaconta-1(31),12(16),27,29-tetraen-14-ylidene)-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• 英文别名: 2-(2,5,8,20,23,26-hexaoxa-11,13,15,17-tetrathiatricyclo[25.4.0.012,16]hentriaconta-1(31),12(16),27,29-tetraen-14-ylidene)-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• CAS: 958249-81-5
• 化学式: C₃₃H₃₇NO₈S₇
• 分子量: 800.121
• InChiKey: SHLUNNCMIVDKHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  49
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  255
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  2-(2,5,8,20,23,26-Hexaoxa-11,13,15,17-tetrathiatricyclo[25.4.0.012,16]hentriaconta-1(31),12(16),27,29-tetraen-14-ylidene)-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole 在 sodium methylate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.5h， 以74%的产率得到2-(5,6,8,9,11,12,19,20,22,23,25,26-dodecahydrobenzo[h][1,3]dithiolo[4,5-t][1,4,7,10,13,16]hexaoxa[19,22]dithiacyclotetracosin-2-ylidene)-5H-[1,3]dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  WO2007/132430

  摘要：

  公开号：
• 作为产物：
  描述：

  1,2-bis{2-[2-(2-tosylethoxy)ethoxy]ethoxy}benzene 在 cesiumhydroxide monohydrate 、 亚磷酸三乙酯 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 111.5h， 生成 2-(2,5,8,20,23,26-Hexaoxa-11,13,15,17-tetrathiatricyclo[25.4.0.012,16]hentriaconta-1(31),12(16),27,29-tetraen-14-ylidene)-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  Selective Redox-Active Molecular Receptors for K⁺ and Ag⁺

  摘要：

  Two new tetrathiafulvalene based receptors in which the favorable redox properties of the tetrathiafulvalene unit are coupled to either a benzo-crown (X = O) or a dithlabenzo-crown (X = S) ether binding site were designed and synthesized as receptors for K+ and Ag+. The receptors display a good (K+, X = O) to strong (Ag+, X = S) affinity toward the cation and a high discrimination against other metal cations.

  DOI：

  10.1021/ol303308e

文献信息

• Robust Inclusion Complexes of Crown Ether Fused Tetrathiafulvalenes with Li ⁺ @C ₆₀ to Afford Efficient Photodriven Charge Separation
  作者：Mustafa Supur、Yuki Kawashima、Karina R. Larsen、Kei Ohkubo、Jan O. Jeppesen、Shunichi Fukuzumi

  DOI：10.1002/chem.201402449

  日期：2014.10.20

  dithiabenzo‐crown ether functionalized monopyrrolotetrathiafulvalene (MPTTF) molecules were formed with Li+@C60 (1⋅Li+@C60 and 2⋅Li+@C60). The strong complexation has been quantified by high binding constants that exceed 106 M−1 obtained by UV/Vis titrations in benzonitrile (PhCN) at room temperature. On the basis of DFT studies at the B3LYP/6‐311G(d,p) level, the orbital interactions between the crown ether

  苯并和dithiabenzo冠醚官能monopyrrolotetrathiafulvalene的包合配合物（MPTTF）分子用形成李+ @C 60（1⋅栗+ @C 60和2⋅栗+ @C 60）。通过在室温下在苄腈（PhCN）中通过UV / Vis滴定获得的超过10 6  M -1的高结合常数，可以量化强络合作用。根据B3LYP / 6-311G（d，p）水平的DFT研究，冠醚部分与富勒烯π表面以及内膜Li +之间的轨道相互作用在稳固的复合物形成中起关键作用。有趣的是，Li + @ C 60与冠醚的络合加速了配合物光激发时的体系间穿越，从而在没有通过1 Li + @ C 60 *进行电荷分离的情况下产生3（Li + @C 60）* 。借助于光诱导电荷分离3栗+ @C 60 *以135的寿命和120微秒为1⋅栗+ @C 60和2⋅栗+ @C 60分别通过时间分辨瞬态吸收光谱法在PhCN中观察到了0
• WO2007/132430
  申请人：——

  公开号：——

  公开（公告）日：——
• Selective Redox-Active Molecular Receptors for K⁺ and Ag⁺
  作者：Karina R. Larsen、Carsten Johnsen、Ole Hammerich、Jan O. Jeppesen

  DOI：10.1021/ol303308e

  日期：2013.4.5

  Two new tetrathiafulvalene based receptors in which the favorable redox properties of the tetrathiafulvalene unit are coupled to either a benzo-crown (X = O) or a dithlabenzo-crown (X = S) ether binding site were designed and synthesized as receptors for K+ and Ag+. The receptors display a good (K+, X = O) to strong (Ag+, X = S) affinity toward the cation and a high discrimination against other metal cations.