zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynyl-porphyrin-21,22-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynyl-porphyrin-21,22-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynyl-porphyrin-21,22-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynylporphyrin-21,22-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynylporphyrin-21,22-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-diethynyl-porphine-21,22-diide Formula: C52H52N4Zn MolecularWeight: 798.40508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C#C)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)C#C)[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C#C)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)C#C)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C52H52N4.Zn/c1-15-37-39-17-21-43(53-39)47(31-25-33(49(3,4)5)29-34(26-31)50(6,7)8)45-23-19-41(55-45)38(16-2)42-20-24-46(56-42)48(44-22-18-40(37)54-44)32-27-35(51(9,10)11)30-36(28-32)52(12,13)14;/h1-2,17-30H,3-14H3;/q-2;+2