1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]anthracene-9,10-dione

Systemtic Name: 1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]anthracene-9,10-dione Openeye Name: 1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]anthracene-9,10-dione CAS Name: 1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)thio]anthracene-9,10-dione IUPAC Name: 1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]anthracene-9,10-dione Traditional Name: 1,4,5,8-tetrakis[(5,6-dimethyl-1,3-benzothiazol-2-yl)thio]-9,10-anthraquinone Formula: C50H36N4O2S8 MolecularWeight: 981.36644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)SC(=N2)SC3=C4C(=C(C=C3)SC5=NC6=C(S5)C=C(C(=C6)C)C)C(=O)C7=C(C=CC(=C7C4=O)SC8=NC9=C(S8)C=C(C(=C9)C)C)SC1=NC2=C(S1)C=C(C(=C2)C)C

Isomeric SMILES

CC1=CC2=C(C=C1C)SC(=N2)SC3=C4C(=C(C=C3)SC5=NC6=C(S5)C=C(C(=C6)C)C)C(=O)C7=C(C=CC(=C7C4=O)SC8=NC9=C(S8)C=C(C(=C9)C)C)SC1=NC2=C(S1)C=C(C(=C2)C)C

InChI

InChI=1S/C50H36N4O2S8/c1-21-13-29-37(17-25(21)5)61-47(51-29)57-33-9-10-34(58-48-52-30-14-22(2)26(6)18-38(30)62-48)42-41(33)45(55)43-35(59-49-53-31-15-23(3)27(7)19-39(31)63-49)11-12-36(44(43)46(42)56)60-50-54-32-16-24(4)28(8)20-40(32)64-50/h9-20H,1-8H3