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5,6-Bis(4-(tert-butyl)phenyl)benzo[b]thiophene

View entire compound with spectra: 1 NMR, and 1 MS (GC)

5,6-Bis(4-(tert-butyl)phenyl)benzo[b]thiophene
SpectraBase Compound ID Kwx3rVPh3UK
InChI InChI=1S/C28H30S/c1-27(2,3)22-11-7-19(8-12-22)24-17-21-15-16-29-26(21)18-25(24)20-9-13-23(14-10-20)28(4,5)6/h7-18H,1-6H3
InChIKey UMILJVZZZFPDFN-UHFFFAOYSA-N
Mol Weight 398.61 g/mol
Molecular Formula C28H30S
Exact Mass 398.206822 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HCGMjeaU4A8
Name 5,6-bis(4-Tert-butylphenyl)benzo[B]thiophene
Comments Computed using HOSE algorithm
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Exact Mass 398.206822140 u
Formula C28H30S
InChI InChI=1S/C28H30S/c1-27(2,3)22-11-7-19(8-12-22)24-17-21-15-16-29-26(21)18-25(24)20-9-13-23(14-10-20)28(4,5)6/h7-18H,1-6H3
InChIKey UMILJVZZZFPDFN-UHFFFAOYSA-N
Molecular Weight 398.608 g/mol
SMILES C=1(C(=CC2=C(C1)C=CS2)C1=CC=C(C(C)(C)C)C=C1)C1=CC=C(C(C)(C)C)C=C1