magnesium 5-(4-ethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide

Systemtic Name: magnesium 5-(4-ethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide Openeye Name: magnesium 5-(4-ethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide CAS Name: magnesium 5-(4-ethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide IUPAC Name: magnesium 5-(4-ethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide Traditional Name: magnesium 5-(4-ethynylphenyl)-10,15,20-trimesityl-porphine-22,24-diide Formula: C55H46MgN4 MolecularWeight: 787.28554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C#C)[N-]3)C.[Mg+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C#C)[N-]3)C.[Mg+2]

InChI

InChI=1S/C55H46N4.Mg/c1-11-39-12-14-40(15-13-39)52-41-16-18-43(56-41)53(49-33(5)24-30(2)25-34(49)6)45-20-22-47(58-45)55(51-37(9)28-32(4)29-38(51)10)48-23-21-46(59-48)54(44-19-17-42(52)57-44)50-35(7)26-31(3)27-36(50)8;/h1,12-29H,2-10H3;/q-2;+2