21-(3,5-Dimethoxyphenyl)-14,16-dimethoxy-20-phenyl-20-sulfanylidene-20lambda5-phosphahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),2,4,6,8(23),9,11,13(18),14,16,19(22)-undecaene | 1370636-50-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 并四苯
• 英文名称: 21-(3,5-Dimethoxyphenyl)-14,16-dimethoxy-20-phenyl-20-sulfanylidene-20lambda5-phosphahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),2,4,6,8(23),9,11,13(18),14,16,19(22)-undecaene
• 英文别名: 21-(3,5-dimethoxyphenyl)-14,16-dimethoxy-20-phenyl-20-sulfanylidene-20λ5-phosphahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),2,4,6,8(23),9,11,13(18),14,16,19(22)-undecaene
• CAS: 1370636-50-2
• 化学式: C₃₈H₂₉O₄PS
• 分子量: 612.686
• InChiKey: QTNIZODGSMGMDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  69
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,3-bis(3,5-dimethoxyphenyl)-2-phenyldibenzo[e,g]isophosphindole 2-sulfide 在 碘 、 methyloxirane 作用下， 以 甲苯 为溶剂， 反应 20.0h， 以50%的产率得到21-(3,5-Dimethoxyphenyl)-14,16-dimethoxy-20-phenyl-20-sulfanylidene-20lambda5-phosphahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),2,4,6,8(23),9,11,13(18),14,16,19(22)-undecaene
  参考文献：
  名称：

  Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons

  摘要：

  A synthetic route to planar P-modified polycylic aromatic hydrocarbons (PAHs) is described. The presence of a reactive sigma(3),lambda(3)-P moiety within the sp(2)-carbon scaffold allows the preparation of a new family of PAHs displaying tunable optical and redox properties. Their frontier molecular orbitals (MOs) are derived from the corresponding phosphole MOs and show extended conjugation with the entire pi framework. The coordination ability of the P center allows the coordination-driven assembly of two molecular PAHs onto a Au-I ion.

  DOI：

  10.1021/ja300171y

文献信息

• Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons
  作者：Pierre-Antoine Bouit、Aude Escande、Rózsa Szűcs、Dénes Szieberth、Christophe Lescop、László Nyulászi、Muriel Hissler、Régis Réau

  DOI：10.1021/ja300171y

  日期：2012.4.18

  A synthetic route to planar P-modified polycylic aromatic hydrocarbons (PAHs) is described. The presence of a reactive sigma(3),lambda(3)-P moiety within the sp(2)-carbon scaffold allows the preparation of a new family of PAHs displaying tunable optical and redox properties. Their frontier molecular orbitals (MOs) are derived from the corresponding phosphole MOs and show extended conjugation with the entire pi framework. The coordination ability of the P center allows the coordination-driven assembly of two molecular PAHs onto a Au-I ion.