5,10,15,20-tetrakis(1-butylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin tetrabromide

Systemtic Name: 5,10,15,20-tetrakis(1-butylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin tetrabromide Openeye Name: 5,10,15,20-tetrakis(1-butylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin tetrabromide CAS Name: 5,10,15,20-tetrakis(1-butyl-3-pyridin-1-iumyl)-21,22-dihydroporphyrin tetrabromide IUPAC Name: 5,10,15,20-tetrakis(1-butylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin tetrabromide Traditional Name: 5,10,15,20-tetrakis(1-butylpyridin-1-ium-3-yl)-21,22-dihydroporphine tetrabromide Formula: C56H62Br4N8 MolecularWeight: 1166.76108

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)CCCC)C8=C[N+](=CC=C8)CCCC)C9=C[N+](=CC=C9)CCCC)N3.[Br-].[Br-].[Br-].[Br-]

Isomeric SMILES

CCCC[N+]1=CC=CC(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)CCCC)C8=C[N+](=CC=C8)CCCC)C9=C[N+](=CC=C9)CCCC)N3.[Br-].[Br-].[Br-].[Br-]

InChI

InChI=1S/C56H62N8.4BrH/c1-5-9-29-61-33-13-17-41(37-61)53-45-21-23-47(57-45)54(42-18-14-34-62(38-42)30-10-6-2)49-25-27-51(59-49)56(44-20-16-36-64(40-44)32-12-8-4)52-28-26-50(60-52)55(48-24-22-46(53)58-48)43-19-15-35-63(39-43)31-11-7-3;;;;/h13-28,33-40,57-58H,5-12,29-32H2,1-4H3;4*1H/q+4;;;;/p-4