zinc 4-[(10Z,15Z,19Z)-10,15,20-tris(2,4,6-trimethylphenyl)-21H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-diene-1-thione

Systemtic Name: zinc 4-[(10Z,15Z,19Z)-10,15,20-tris(2,4,6-trimethylphenyl)-21H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-diene-1-thione Openeye Name: zinc 4-[(10Z,15Z,19Z)-10,15,20-tris(2,4,6-trimethylphenyl)-21H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-diene-1-thione CAS Name: zinc 4-[(10Z,15Z,19Z)-10,15,20-tris(2,4,6-trimethylphenyl)-21H-porphyrin-22,24-diid-5-ylidene]-1-cyclohexa-2,5-dienethione IUPAC Name: zinc 4-[(10Z,15Z,19Z)-10,15,20-tris(2,4,6-trimethylphenyl)-21H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-diene-1-thione Traditional Name: zinc 4-[(10Z,15Z,19Z)-10,15,20-trimesityl-21H-porphine-22,24-diid-5-ylidene]cyclohexa-2,5-diene-1-thione Formula: C53H46N4SZn MolecularWeight: 836.43314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=S)C=C5)C6=CC=C([N-]6)C(=C7C=CC2=N7)C8=C(C=C(C=C8C)C)C)C9=C(C=C(C=C9C)C)C)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)/C/2=C/3\C=C/C(=C(/C4=CC=C(N4)C(=C5C=CC(=S)C=C5)C6=CC=C([N-]6)/C(=C\7/C=CC2=N7)/C8=C(C=C(C=C8C)C)C)\C9=C(C=C(C=C9C)C)C)/[N-]3)C.[Zn+2]

InChI

InChI=1S/C53H47N4S.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(54-41)50(37-10-12-38(58)13-11-37)40-15-17-42(55-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(57-44)53(45-20-18-43(51)56-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3,(H2-,54,55,56,57,58);/q-1;+2/p-1/b50-39?,50-40?,51-41?,51-43+,52-42?,52-44+,53-45+,53-46?;