5,10,20-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-15-nonyl-21,22-dihydroporphyrin

Systemtic Name: 5,10,20-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-15-nonyl-21,22-dihydroporphyrin Openeye Name: 5,10,20-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-15-nonyl-21,22-dihydroporphyrin CAS Name: 5,10,20-tris[2-(1-methyl-2-pyridin-1-iumyl)ethynyl]-15-nonyl-21,22-dihydroporphyrin IUPAC Name: 5,10,20-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-15-nonyl-21,22-dihydroporphyrin Traditional Name: 5,10,20-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-15-nonyl-21,22-dihydroporphine Formula: C53H50N7+3 MolecularWeight: 785.011

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C#CC6=CC=CC=[N+]6C)C#CC7=CC=CC=[N+]7C)N3)C#CC8=CC=CC=[N+]8C

Isomeric SMILES

CCCCCCCCCC1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C#CC6=CC=CC=[N+]6C)C#CC7=CC=CC=[N+]7C)N3)C#CC8=CC=CC=[N+]8C

InChI

InChI=1S/C53H49N7/c1-5-6-7-8-9-10-11-21-42-46-28-30-48(54-46)43(25-22-39-18-12-15-36-58(39)2)50-32-34-52(56-50)45(27-24-41-20-14-17-38-60(41)4)53-35-33-51(57-53)44(49-31-29-47(42)55-49)26-23-40-19-13-16-37-59(40)3/h12-20,28-38H,5-11,21H2,1-4H3,(H,54,55,56,57)/q+2/p+1