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2-amino-4-(5-{[(4-chlorophenyl)sulfanyl]methyl}-2,4-dimethylphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

View entire compound with spectra: 2 NMR

2-amino-4-(5-{[(4-chlorophenyl)sulfanyl]methyl}-2,4-dimethylphenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
SpectraBase Compound ID 9BqiVJ7EXvW
InChI InChI=1S/C28H25ClN4S/c1-17-11-18(2)24(12-19(17)14-34-21-9-7-20(29)8-10-21)26-23-6-4-3-5-22(23)25(13-30)27(33)28(26,15-31)16-32/h5,7-12,23,26H,3-4,6,14,33H2,1-2H3
InChIKey ZNGYNUWRUZPVOD-UHFFFAOYSA-N
Mol Weight 485.05 g/mol
Molecular Formula C28H25ClN4S
Exact Mass 484.148846 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4o2u5bpJHgi
Name 2-Amino-4-(5-{[(4-chlorophenyl)sulfanyl]methyl}-2,4-dimethylphenyl)-4A,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 484.148845695 u
Formula C28H25ClN4S
InChI InChI=1S/C28H25ClN4S/c1-17-11-18(2)24(12-19(17)14-34-21-9-7-20(29)8-10-21)26-23-6-4-3-5-22(23)25(13-30)27(33)28(26,15-31)16-32/h5,7-12,23,26H,3-4,6,14,33H2,1-2H3
InChIKey ZNGYNUWRUZPVOD-UHFFFAOYSA-N
Molecular Weight 485.049 g/mol
SMILES NC1=C(C#N)C=2C(C(C1(C#N)C#N)C1=CC(CSC=3C=CC(=CC3)Cl)=C(C=C1C)C)CCCC2