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Octyl {[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetate

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Octyl {[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetate
SpectraBase Compound ID HqLNHOXCuZj
InChI InChI=1S/C30H34N2O4S/c1-4-5-6-7-8-9-18-36-29(33)21-37-30-27(20-31)26(22-10-14-24(34-2)15-11-22)19-28(32-30)23-12-16-25(35-3)17-13-23/h10-17,19H,4-9,18,21H2,1-3H3
InChIKey VYIBFFPXUNEHFY-UHFFFAOYSA-N
Mol Weight 518.7 g/mol
Molecular Formula C30H34N2O4S
Exact Mass 518.223929 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EY62VLo7SQs
Name Octyl {[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl}acetate
Comments Computed using HOSE algorithm
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Exact Mass 518.223928753 u
Formula C30H34N2O4S
InChI InChI=1S/C30H34N2O4S/c1-4-5-6-7-8-9-18-36-29(33)21-37-30-27(20-31)26(22-10-14-24(34-2)15-11-22)19-28(32-30)23-12-16-25(35-3)17-13-23/h10-17,19H,4-9,18,21H2,1-3H3
InChIKey VYIBFFPXUNEHFY-UHFFFAOYSA-N
Molecular Weight 518.672 g/mol
SMILES C=1(C(=NC(=CC1C=1C=CC(=CC1)OC)C1=CC=C(C=C1)OC)SCC(=O)OCCCCCCCC)C#N