6,6-bis(phenylsulfanyl)-2-N,2-N',4-N,4-N'-tetrakis(4-propan-2-ylphenyl)-1,3-diaza-5-azanida-2lambda5,4lambda5-diphospha-6-phosphoniacyclohexa-1,3-diene-2,2,4,4-tetramine | 1450644-83-3

• 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: 6,6-bis(phenylsulfanyl)-2-N,2-N',4-N,4-N'-tetrakis(4-propan-2-ylphenyl)-1,3-diaza-5-azanida-2lambda5,4lambda5-diphospha-6-phosphoniacyclohexa-1,3-diene-2,2,4,4-tetramine
• 英文别名: 6,6-bis(phenylsulfanyl)-2-N,2-N',4-N,4-N'-tetrakis(4-propan-2-ylphenyl)-1,3-diaza-5-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,3-diene-2,2,4,4-tetramine
• CAS: 1450644-83-3
• 化学式: C₄₈H₅₈N₇P₃S₂
• 分子量: 890.089
• InChiKey: AELAXUVFRLIMER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.1
• 重原子数：
  60
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  124
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-异丙基苯胺 、 2,2-bis(thiophenoxy)-4,4,6,6-tetrachlorocyclotriphosphazatriene 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 240.0h， 以35.8%的产率得到4,4-dichloro-6,6-bis(phenylsulfanyl)-2-N,2-N'-bis(4-propan-2-ylphenyl)-1,3-diaza-5-azanida-2lambda5,4lambda5-diphospha-6-phosphoniacyclohexa-1,3-diene-2,2-diamine
  参考文献：
  名称：

  The synthesis and characterization of 4-isopropylanilino derivatives of cyclotriphosphazene

  摘要：

  Hexachlorocyclotriphosphazene N3P3Cl6 and gem-disubstituted cyclotriphosphazene derivatives N3P3-Cl4X2 (X = Ph, PhS, PhNH) were reacted with 4-isopropylaniline to give geminal tetra and hexa substituted compounds (1a-4a, 1b-4b). The compounds (1a-4a, 1b-4b) were separated by column chromatography on silica gel and analyzed by elemental analysis, mass spectrometry, and P-31 and H-1 NMR spectroscopies, and also crystal structures of 2a and 3b were determined by X-ray crystallography. Compounds were prepared to cover the normal ranges of C-, S- and N-substituents in cyclophosphazene (X = Cl, Ph, SPh, NHPh). Compounds (1a-4a, 1b-4b) were reported for the first time. We additionally investigated the effect of substituent (Cl, Ph, SPh, NHPh) on P-31 NMR chemical shifts of neighboring phosphorus atoms. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.05.031

文献信息

• The synthesis and characterization of 4-isopropylanilino derivatives of cyclotriphosphazene
  作者：Aylin Uslu、Şule Şahin Ün、Adem Kılıç、Şükriye Yılmaz、Fatma Yuksel、Ferda Hacıvelioğlu

  DOI：10.1016/j.ica.2013.05.031

  日期：2013.8

  Hexachlorocyclotriphosphazene N3P3Cl6 and gem-disubstituted cyclotriphosphazene derivatives N3P3-Cl4X2 (X = Ph, PhS, PhNH) were reacted with 4-isopropylaniline to give geminal tetra and hexa substituted compounds (1a-4a, 1b-4b). The compounds (1a-4a, 1b-4b) were separated by column chromatography on silica gel and analyzed by elemental analysis, mass spectrometry, and P-31 and H-1 NMR spectroscopies, and also crystal structures of 2a and 3b were determined by X-ray crystallography. Compounds were prepared to cover the normal ranges of C-, S- and N-substituents in cyclophosphazene (X = Cl, Ph, SPh, NHPh). Compounds (1a-4a, 1b-4b) were reported for the first time. We additionally investigated the effect of substituent (Cl, Ph, SPh, NHPh) on P-31 NMR chemical shifts of neighboring phosphorus atoms. (C) 2013 Elsevier B.V. All rights reserved.