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2,9-Diacetyl-4,5,6,7-tetraphenylnaphtho[2,1-b:3,4-b']dithiophene

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2,9-Diacetyl-4,5,6,7-tetraphenylnaphtho[2,1-b:3,4-b']dithiophene
SpectraBase Compound ID 4e4FbuniLQH
InChI InChI=1S/C42H28O2S2/c1-25(43)33-23-31-39-37(29-19-11-5-12-20-29)35(27-15-7-3-8-16-27)36(28-17-9-4-10-18-28)38(30-21-13-6-14-22-30)40(39)32-24-34(26(2)44)46-42(32)41(31)45-33/h3-24H,1-2H3
InChIKey ORWUKQWXXJQBQL-UHFFFAOYSA-N
Mol Weight 628.8 g/mol
Molecular Formula C42H28O2S2
Exact Mass 628.153072 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CdBoD7uJz3d
Name 2,9-Diacetyl-4,5,6,7-tetraphenylnaphtho[2,1-B:3,4-B']dithiophene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 628.153072488 u
Formula C42H28O2S2
InChI InChI=1S/C42H28O2S2/c1-25(43)33-23-31-39-37(29-19-11-5-12-20-29)35(27-15-7-3-8-16-27)36(28-17-9-4-10-18-28)38(30-21-13-6-14-22-30)40(39)32-24-34(26(2)44)46-42(32)41(31)45-33/h3-24H,1-2H3
InChIKey ORWUKQWXXJQBQL-UHFFFAOYSA-N
Molecular Weight 628.804 g/mol
SMILES C=12C3=C(C=C(S3)C(=O)C)C3=C(C1C=C(S2)C(=O)C)C(=C(C(C1=CC=CC=C1)=C3C1=CC=CC=C1)C=1C=CC=CC1)C1=CC=CC=C1