zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diide

Systemtic Name: zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diide Openeye Name: zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diide CAS Name: zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diide IUPAC Name: zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,23-diide Traditional Name: zinc 5,15-bis(4-isothiocyanatophenyl)-10,20-dimesityl-porphine-22,23-diide Formula: C52H38N6S2Zn MolecularWeight: 876.43732

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=C(C=C7)N=C=S)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)N=C=S)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=C(C=C7)N=C=S)C=C5)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)N=C=S)[N-]3)C.[Zn+2]

InChI

InChI=1S/C52H38N6S2.Zn/c1-29-23-31(3)47(32(4)24-29)51-43-19-15-39(55-43)49(35-7-11-37(12-8-35)53-27-59)41-17-21-45(57-41)52(48-33(5)25-30(2)26-34(48)6)46-22-18-42(58-46)50(40-16-20-44(51)56-40)36-9-13-38(14-10-36)54-28-60;/h7-26H,1-6H3;/q-2;+2