phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfanium; pyrene-1-sulfonate

Systemtic Name: phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfanium; pyrene-1-sulfonate Openeye Name: phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfonium; pyrene-1-sulfonate CAS Name: phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfonium; 1-pyrenesulfonate IUPAC Name: phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfanium; pyrene-1-sulfonate Traditional Name: phenyl-[2,4,6-tris(2,3,4-trimethylphenyl)phenyl]sulfonium; pyrene-1-sulfonate Formula: C55H50O3S2 MolecularWeight: 823.1137

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C2=CC(=C(C(=C2)C3=C(C(=C(C=C3)C)C)C)[SH+]C4=CC=CC=C4)C5=C(C(=C(C=C5)C)C)C)C)C.C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C(=C(C=C1)C2=CC(=C(C(=C2)C3=C(C(=C(C=C3)C)C)C)[SH+]C4=CC=CC=C4)C5=C(C(=C(C=C5)C)C)C)C)C.C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)S(=O)(=O)[O-]

InChI

InChI=1S/C39H40S.C16H10O3S/c1-23-15-18-34(29(7)26(23)4)32-21-37(35-19-16-24(2)27(5)30(35)8)39(40-33-13-11-10-12-14-33)38(22-32)36-20-17-25(3)28(6)31(36)9;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h10-22H,1-9H3;1-9H,(H,17,18,19)