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

Systemtic Name: zinc 5-ethynyl-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide Openeye Name: zinc 5-ethynyl-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide CAS Name: zinc 5-ethynyl-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide IUPAC Name: zinc 5-ethynyl-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-21,22-diide Traditional Name: zinc 5-ethynyl-10,15,20-trimesityl-porphine-21,22-diide Formula: C49H42N4Zn MolecularWeight: 752.29358

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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#C)[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#C)[N-]3)C.[Zn+2]

InChI

InChI=1S/C49H42N4.Zn/c1-11-35-36-12-14-38(50-36)47(44-29(5)20-26(2)21-30(44)6)40-16-18-42(52-40)49(46-33(9)24-28(4)25-34(46)10)43-19-17-41(53-43)48(39-15-13-37(35)51-39)45-31(7)22-27(3)23-32(45)8;/h1,12-25H,2-10H3;/q-2;+2