1,1,3,3,5,5-hexakis(dimethylamino)-1λ⁵,3λ⁵,5λ⁵-<1,3,5>triphospinine | 129777-79-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 磷环化合物
• 英文名称: 1,1,3,3,5,5-hexakis(dimethylamino)-1λ⁵,3λ⁵,5λ⁵-<1,3,5>triphospinine
• 英文别名: 1,1,3,3,5,5-hexakis(dimethylamino)-1λ5, 3λ5, 5λ5-[1,3,5]triphosphinine；1,1,3,3,5,5,-hexakis(dimethylamino)-1λ(5),3λ(5),5λ(5)-triphosphinine；1,1,3,3,5,5,-Hexakis-(dimethylamino)-1λ(5),3λ(5),5λ(5)-triphosphinin；1,1,3,3,5,5-Hexakis(dimethylamino)-1λ⁵,3λ⁵,5λ⁵-triphosphabenzene；1-N,1-N,1-N',1-N',3-N,3-N,3-N',3-N',5-N,5-N,5-N',5-N'-dodecamethyl-1lambda5,3lambda5,5lambda5-triphosphacyclohexa-1,3,5-triene-1,1,3,3,5,5-hexamine；1-N,1-N,1-N',1-N',3-N,3-N,3-N',3-N',5-N,5-N,5-N',5-N'-dodecamethyl-1λ5,3λ5,5λ5-triphosphacyclohexa-1,3,5-triene-1,1,3,3,5,5-hexamine
• CAS: 129777-79-3
• 化学式: C₁₅H₃₉N₆P₃
• 分子量: 396.436
• InChiKey: SGKNSOLSFSQQJY-UHFFFAOYSA-N

物化性质

• 熔点：
  88.5-89 °C
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  19.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,1,3,3,5,5-hexakis(dimethylamino)-1λ⁵,3λ⁵,5λ⁵-<1,3,5>triphospinine 在 盐酸 、 水 作用下， 反应 48.0h， 生成 cyclotrimethylenetriphosphinic acid
  参考文献：
  名称：

  Cyclotrimethylenetriphosphinic Acid

  摘要：

  The cyclotrimethylenetriphosphinic acid (1), isoelectronic to the cyclotriphosphoric acid, is formed in the hydrolysis of 1,1,3,3,5,5-hexakis(dimethylamino)-1λ5 ,3λ5 ,5λ5 -[1,3,5]triphosphinine. Compound 1 is stable to acids and bases. On heating for a longer period of time in D2 O each of the three methylene groups is monodeuterated.

  DOI：

  10.1002/(sici)1521-3773(19990315)38:6<829::aid-anie829>3.0.co;2-f
• 作为产物：
  描述：

  methyl-bis(dimethylamino)difluorophosphorane 在 正丁基锂 作用下， 以 正己烷 、 正戊烷 为溶剂， 以3.5%的产率得到1,1,3,3,5,5-hexakis(dimethylamino)-1λ⁵,3λ⁵,5λ⁵-<1,3,5>triphospinine
  参考文献：
  名称：

  The first 1λ⁵,3λ⁵,5λ⁵-triphosphabenzene derivative

  摘要：

  DOI：

  10.1039/p19900001223

文献信息

• Heckmann, Gernot; Plank, Stefan; Schwarz, Wolfgang, Zeitschrift fur Anorganische und Allgemeine Chemie, 1999, vol. 625, # 5, p. 773 - 780
  作者：Heckmann, Gernot、Plank, Stefan、Schwarz, Wolfgang、Fluck, Ekkehard

  DOI：——

  日期：——
• FLUCK, EKKEHARD;HECKMANN, GERNOT;PLASS, WINFRIED;SPAHN, MANFRED;BORRMANN,+, J. CHEM. SOC. PT 1. PERKIN TRANS.,(1990) N, C. 1223-1224
  作者：FLUCK, EKKEHARD、HECKMANN, GERNOT、PLASS, WINFRIED、SPAHN, MANFRED、BORRMANN,+

  DOI：——

  日期：——
• Protonierung des 1,1,3,3,5,5-Hexakis(dimethylamino)λ5-[1,3,5]triphosphinins. Cyclotrimethylentriphosphinsäure. NMR-Daten, Kristallstrukturen und quantenchemische Rechnungen
  作者：Gernot Heckmann、Ekaterina Gorbunowa-Jonas、Stefan Plank、Rudolf Janoschek、Matthias Westerhausen、Ekkehard Fluck

  DOI：10.1002/1521-3749(200009)626:9<1974::aid-zaac1974>3.0.co;2-8

  日期：2000.9

  Preparation of 1,1,3,3,5,5-hexakis(dimethylamino)-1,2-dihydro-3 lambda(5),5 lambda(5)-[1,3,5]triphosphininium-tetrafluoroborate (3) und 1,1,3,3,5,5-hexakis(dimethylamino)-lambda(5)-[1,3,5]triphssphinanetriium-tris(tetrafluoroborate) (4) from 1,1,3,3,5,5-hexakis(dimethylamino)-1 lambda(5),3 lambda(5),5 lambda(5)-triphosphinine 1 and HBF4. O(C2H5)(2) are described. The structures of 3 und 4 are elucidated by n.m.r. and X-ray structural analyses. By hydrolysis of 4 with conc. hydrochloric acid 1,3,5-trioxo-1 lambda(5),3 lambda(5),5 lambda(5)-[1,3,5]triphosphinane-1,3,5-triol (cyclotrimethylene-triphosphinic acid) (8) is formed. Neutralisation with NaOH yields its sodium salt 9. 8 and 9 are characterized by their n.m.r. spectra. Quantum chemical calculations have been investigated for the compounds 1'-4' and the trianion 9. The systems 1'-4' are distinguished from 1-4 by the size of the ligands at phosphorus which is reduced from N(CH3)(2) to NH2, respectively. The aims of the calculations are to elucidate hybridisations and molecular structures, Lewis or resonance structures, electronic charge distributions and NMR chemical shifts.