4-methylbenzenesulfonate; 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenyl-indol-1-ium-3-ylidene)-1-phenyl-prop-1-enyl]-2-phenyl-indole

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenyl-indol-1-ium-3-ylidene)-1-phenyl-prop-1-enyl]-2-phenyl-indole Openeye Name: 4-methylbenzenesulfonate; 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenyl-indol-1-ium-3-ylidene)-1-phenyl-prop-1-enyl]-2-phenyl-indole CAS Name: 4-methylbenzenesulfonate; 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenyl-3-indol-1-iumylidene)-1-phenylprop-1-enyl]-2-phenylindole IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenylindol-1-ium-3-ylidene)-1-phenylprop-1-enyl]-2-phenylindole Traditional Name: 1-methyl-3-[(E,3E)-3-(1-methyl-2-phenyl-indol-1-ium-3-ylidene)-1-phenyl-prop-1-enyl]-2-phenyl-indole tosylate Formula: C46H38N2O3S MolecularWeight: 698.87052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(=CC=C4C5=CC=CC=C5[N+](=C4C6=CC=CC=C6)C)C7=CC=CC=C7

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)/C(=C/C=C/4\C5=CC=CC=C5[N+](=C4C6=CC=CC=C6)C)/C7=CC=CC=C7

InChI

InChI=1S/C39H31N2.C7H8O3S/c1-40-35-24-14-12-22-32(35)33(38(40)29-18-8-4-9-19-29)27-26-31(28-16-6-3-7-17-28)37-34-23-13-15-25-36(34)41(2)39(37)30-20-10-5-11-21-30;1-6-2-4-7(5-3-6)11(8,9)10/h3-27H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1