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Anti-9-methyl-2,11-dithia-18-undecyl[3.3]metacyclophane

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

Anti-9-methyl-2,11-dithia-18-undecyl[3.3]metacyclophane
SpectraBase Compound ID AvyuXRhSbbZ
InChI InChI=1S/C28H40S2/c1-3-4-5-6-7-8-9-10-11-18-28-26-16-13-17-27(28)22-30-20-25-15-12-14-24(23(25)2)19-29-21-26/h12-17H,3-11,18-22H2,1-2H3
InChIKey NFYUIVYIVNGOGC-UHFFFAOYSA-N
Mol Weight 440.7 g/mol
Molecular Formula C28H40S2
Exact Mass 440.257144 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Db2poGkwSUA
Name Anti-9-methyl-2,11-dithia-18-undecyl[3.3]metacyclophane
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 440.257143636 u
Formula C28H40S2
InChI InChI=1S/C28H40S2/c1-3-4-5-6-7-8-9-10-11-18-28-26-16-13-17-27(28)22-30-20-25-15-12-14-24(23(25)2)19-29-21-26/h12-17H,3-11,18-22H2,1-2H3
InChIKey NFYUIVYIVNGOGC-UHFFFAOYSA-N
Molecular Weight 440.748 g/mol
SMILES C1(=C2CSCC3=CC=CC(=C3CCCCCCCCCCC)CSCC1=CC=C2)C