3,6,9,12-tetrakis-(4-methylphenyl)sulfonyl-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene

Systemtic Name: 3,6,9,12-tetrakis-(4-methylphenyl)sulfonyl-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene Openeye Name: 3,6,9,12-tetrakis(p-tolylsulfonyl)-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene CAS Name: 3,6,9,12-tetrakis-(4-methylphenyl)sulfonyl-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene IUPAC Name: 3,6,9,12-tetrakis-(4-methylphenyl)sulfonyl-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene Traditional Name: 3,6,9,12-tetratosyl-17-thia-3,6,9,12-tetrazabicyclo[12.2.1]heptadeca-1(16),14-diene Formula: C40H46N4O8S5 MolecularWeight: 871.14024

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC3=CC=C(S3)CN(CC2)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC3=CC=C(S3)CN(CC2)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

InChI

InChI=1S/C40H46N4O8S5/c1-31-5-15-37(16-6-31)54(45,46)41-23-24-42(55(47,48)38-17-7-32(2)8-18-38)26-28-44(57(51,52)40-21-11-34(4)12-22-40)30-36-14-13-35(53-36)29-43(27-25-41)56(49,50)39-19-9-33(3)10-20-39/h5-22H,23-30H2,1-4H3