zinc 5-(4-ethynylphenyl)-10,15,20-tri(tridecan-7-yl)porphyrin-22,24-diide

Systemtic Name: zinc 5-(4-ethynylphenyl)-10,15,20-tri(tridecan-7-yl)porphyrin-22,24-diide Openeye Name: zinc 5-(4-ethynylphenyl)-10,15,20-tris(1-hexylheptyl)porphyrin-22,24-diide CAS Name: zinc 5-(4-ethynylphenyl)-10,15,20-tri(tridecan-7-yl)porphyrin-22,24-diide IUPAC Name: zinc 5-(4-ethynylphenyl)-10,15,20-tri(tridecan-7-yl)porphyrin-22,24-diide Traditional Name: zinc 5-(4-ethynylphenyl)-10,15,20-tris(1-hexylheptyl)porphine-22,24-diide Formula: C67H94N4Zn MolecularWeight: 1020.89906

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCC)C1=C2C=CC(=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC1=N5)C(CCCCCC)CCCCCC)C(CCCCCC)CCCCCC)C=C3)C6=CC=C(C=C6)C#C)[N-]2.[Zn+2]

Isomeric SMILES

CCCCCCC(CCCCCC)C1=C2C=CC(=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC1=N5)C(CCCCCC)CCCCCC)C(CCCCCC)CCCCCC)C=C3)C6=CC=C(C=C6)C#C)[N-]2.[Zn+2]

InChI

InChI=1S/C67H94N4.Zn/c1-8-15-21-27-33-52(34-28-22-16-9-2)64-56-43-45-58(68-56)65(53(35-29-23-17-10-3)36-30-24-18-11-4)60-47-49-62(70-60)67(55-41-39-51(14-7)40-42-55)63-50-48-61(71-63)66(59-46-44-57(64)69-59)54(37-31-25-19-12-5)38-32-26-20-13-6;/h7,39-50,52-54H,8-13,15-38H2,1-6H3;/q-2;+2