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bis-(Benzylammonium)-bis-(2-naphthyl)-para-xylylenediphosphonate

View entire compound with spectra: 2 NMR

bis-(Benzylammonium)-bis-(2-naphthyl)-para-xylylenediphosphonate
SpectraBase Compound ID 1uhfdOqGJCe
InChI InChI=1S/C28H24O6P2.2C7H9N/c29-35(30,33-27-15-13-23-5-1-3-7-25(23)17-27)19-21-9-11-22(12-10-21)20-36(31,32)34-28-16-14-24-6-2-4-8-26(24)18-28;2*8-6-7-4-2-1-3-5-7/h1-18H,19-20H2,(H,29,30)(H,31,32);2*1-5H,6,8H2
InChIKey GZFBJMNFNHQQKY-UHFFFAOYSA-N
Mol Weight 732.75 g/mol
Molecular Formula C42H42N2O6P2
Exact Mass 732.251811 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DH1j2lNrZoL
Name bis-(Benzylammonium)-bis-(2-naphthyl)-para-xylylenediphosphonate
Comments Computed using HOSE algorithm
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Exact Mass 732.251811070 u
Formula C42H42N2O6P2
InChI InChI=1S/C28H24O6P2.2C7H9N/c29-35(30,33-27-15-13-23-5-1-3-7-25(23)17-27)19-21-9-11-22(12-10-21)20-36(31,32)34-28-16-14-24-6-2-4-8-26(24)18-28;2*8-6-7-4-2-1-3-5-7/h1-18H,19-20H2,(H,29,30)(H,31,32);2*1-5H,6,8H2
InChIKey GZFBJMNFNHQQKY-UHFFFAOYSA-N
Molecular Weight 732.754 g/mol
SMILES C([NH3+])C1=CC=CC=C1.C(P(=O)([O-])OC1=CC2=C(C=C1)C=CC=C2)C1=CC=C(CP(=O)([O-])OC2=CC3=C(C=C2)C=CC=C3)C=C1.C([NH3+])C1=CC=CC=C1