5-(4-methylphenyl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

Systemtic Name: 5-(4-methylphenyl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin Openeye Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(p-tolyl)-21,22-dihydroporphyrin CAS Name: 5-(4-methylphenyl)-10,15,20-tris(1-methyl-4-pyridin-1-iumyl)-21,22-dihydroporphyrin IUPAC Name: 5-(4-methylphenyl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin Traditional Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(p-tolyl)-21,22-dihydroporphine Formula: C45H38N7+3 MolecularWeight: 676.83012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=[N+](C=C7)C)C=C5)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3

Isomeric SMILES

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=[N+](C=C7)C)C=C5)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3

InChI

InChI=1S/C45H37N7/c1-29-5-7-30(8-6-29)42-34-9-11-36(46-34)43(31-17-23-50(2)24-18-31)38-13-15-40(48-38)45(33-21-27-52(4)28-22-33)41-16-14-39(49-41)44(37-12-10-35(42)47-37)32-19-25-51(3)26-20-32/h5-28H,1-4H3,(H,46,47,48,49)/q+2/p+1