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2-[(4,6-diphenyl-2-pyrimidinyl)sulfanyl]-N-(1-phenylethyl)butanamide
SpectraBase Compound ID KBWkQhrq72y
InChI InChI=1S/C28H27N3OS/c1-3-26(27(32)29-20(2)21-13-7-4-8-14-21)33-28-30-24(22-15-9-5-10-16-22)19-25(31-28)23-17-11-6-12-18-23/h4-20,26H,3H2,1-2H3,(H,29,32)
InChIKey XUQLKXIJXYXSHS-UHFFFAOYSA-N
Mol Weight 453.6 g/mol
Molecular Formula C28H27N3OS
Exact Mass 453.187484 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1PTJ5DWx1QG
Name 2-[(4,6-Diphenyl-2-pyrimidinyl)sulfanyl]-N-(1-phenylethyl)butanamide
Comments Computed using HOSE algorithm
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Exact Mass 453.187483674 u
Formula C28H27N3OS
InChI InChI=1S/C28H27N3OS/c1-3-26(27(32)29-20(2)21-13-7-4-8-14-21)33-28-30-24(22-15-9-5-10-16-22)19-25(31-28)23-17-11-6-12-18-23/h4-20,26H,3H2,1-2H3,(H,29,32)
InChIKey XUQLKXIJXYXSHS-UHFFFAOYSA-N
Molecular Weight 453.604 g/mol
SMILES N(C(C(SC=1N=C(C2=CC=CC=C2)C=C(N1)C1=CC=CC=C1)CC)=O)C(C1=CC=CC=C1)C