zinc 5-(2-phenylethynyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide

Systemtic Name: zinc 5-(2-phenylethynyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide Openeye Name: zinc 5-(2-phenylethynyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide CAS Name: zinc 5-(2-phenylethynyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide IUPAC Name: zinc 5-(2-phenylethynyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide Traditional Name: zinc 5,10,15-trimesityl-20-(2-phenylethynyl)porphine-21,24-diide Formula: C55H46N4Zn MolecularWeight: 828.38954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C#CC9=CC=CC=C9)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C#CC9=CC=CC=C9)[N-]3)C.[Zn+2]

InChI

InChI=1S/C55H46N4.Zn/c1-31-25-34(4)50(35(5)26-31)53-44-19-17-42(56-44)41(16-15-40-13-11-10-12-14-40)43-18-20-45(57-43)54(51-36(6)27-32(2)28-37(51)7)47-22-24-49(59-47)55(48-23-21-46(53)58-48)52-38(8)29-33(3)30-39(52)9;/h10-14,17-30H,1-9H3;/q-2;+2