zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphyrin-22,23-diide

Systemtic Name: zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphyrin-22,23-diide Openeye Name: zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphyrin-22,23-diide CAS Name: zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphyrin-22,23-diide IUPAC Name: zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphyrin-22,23-diide Traditional Name: zinc 5,10,15,20-tetrakis[2-(4-butylphenyl)ethynyl]porphine-22,23-diide Formula: C68H60N4Zn MolecularWeight: 998.6398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C#CC2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=C(C=C7)CCCC)C#CC8=CC=C(C=C8)CCCC)C#CC9=CC=C(C=C9)CCCC)[N-]3.[Zn+2]

Isomeric SMILES

CCCCC1=CC=C(C=C1)C#CC2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C#CC7=CC=C(C=C7)CCCC)C#CC8=CC=C(C=C8)CCCC)C#CC9=CC=C(C=C9)CCCC)[N-]3.[Zn+2]

InChI

InChI=1S/C68H60N4.Zn/c1-5-9-13-49-17-25-53(26-18-49)33-37-57-61-41-43-63(69-61)58(38-34-54-27-19-50(20-28-54)14-10-6-2)65-45-47-67(71-65)60(40-36-56-31-23-52(24-32-56)16-12-8-4)68-48-46-66(72-68)59(64-44-42-62(57)70-64)39-35-55-29-21-51(22-30-55)15-11-7-3;/h17-32,41-48H,5-16H2,1-4H3;/q-2;+2