calcium 2-[(3E)-6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethanoate

Systemtic Name: calcium 2-[(3E)-6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethanoate Openeye Name: calcium 2-[(3E)-6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetate CAS Name: calcium 2-[(3E)-6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetate IUPAC Name: calcium 2-[(3E)-6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate Traditional Name: calcium 2-[(3E)-6-cyano-2-methyl-3-(4-methylsulfinylbenzylidene)inden-1-yl]acetate Formula: C42H32CaN2O6S2 MolecularWeight: 764.92128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)C#N)CC(=O)[O-].CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)C#N)CC(=O)[O-].[Ca+2]

Isomeric SMILES

CC\1=C(C2=C(/C1=C/C3=CC=C(C=C3)S(=O)C)C=CC(=C2)C#N)CC(=O)[O-].CC\1=C(C2=C(/C1=C/C3=CC=C(C=C3)S(=O)C)C=CC(=C2)C#N)CC(=O)[O-].[Ca+2]

InChI

InChI=1S/2C21H17NO3S.Ca/c2*1-13-18(9-14-3-6-16(7-4-14)26(2)25)17-8-5-15(12-22)10-20(17)19(13)11-21(23)24;/h2*3-10H,11H2,1-2H3,(H,23,24);/q;;+2/p-2/b2*18-9+;