[2-acetamido-6-[2-oxidanylidene-2-[[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]amino]ethoxy]phenyl]methanethiolate; iron(3+)

Systemtic Name: [2-acetamido-6-[2-oxidanylidene-2-[[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]amino]ethoxy]phenyl]methanethiolate; iron(3+) Openeye Name: ferric [2-acetamido-6-[2-oxo-2-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]anilino]ethoxy]phenyl]methanethiolate CAS Name: [2-acetamido-6-[2-oxo-2-[2-[10,15,20-tris[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]-5-porphyrin-22,24-diidyl]anilino]ethoxy]phenyl]methanethiolate; iron(3+) IUPAC Name: [2-acetamido-6-[2-oxo-2-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]anilino]ethoxy]phenyl]methanethiolate; iron(3+) Traditional Name: ferric [2-acetamido-6-[2-keto-2-[2-[10,15,20-tris[2-(pivaloylamino)phenyl]porphine-22,24-diid-5-yl]anilino]ethoxy]phenyl]methanethiolate Formula: C70H66FeN9O6S MolecularWeight: 1217.23974

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C(=CC=C1)OCC(=O)NC2=CC=CC=C2C3=C4C=CC(=C(C5=NC(=C(C6=CC=C([N-]6)C(=C7C=CC3=N7)C8=CC=CC=C8NC(=O)C(C)(C)C)C9=CC=CC=C9NC(=O)C(C)(C)C)C=C5)C1=CC=CC=C1NC(=O)C(C)(C)C)[N-]4)C[S-].[Fe+3]

Isomeric SMILES

CC(=O)NC1=C(C(=CC=C1)OCC(=O)NC2=CC=CC=C2C3=C4C=CC(=C(C5=NC(=C(C6=CC=C([N-]6)C(=C7C=CC3=N7)C8=CC=CC=C8NC(=O)C(C)(C)C)C9=CC=CC=C9NC(=O)C(C)(C)C)C=C5)C1=CC=CC=C1NC(=O)C(C)(C)C)[N-]4)C[S-].[Fe+3]

InChI

InChI=1S/C70H69N9O6S.Fe/c1-40(80)71-50-28-19-29-59(45(50)39-86)85-38-60(81)76-46-24-15-11-20-41(46)61-51-30-32-53(72-51)62(42-21-12-16-25-47(42)77-65(82)68(2,3)4)55-34-36-57(74-55)64(44-23-14-18-27-49(44)79-67(84)70(8,9)10)58-37-35-56(75-58)63(54-33-31-52(61)73-54)43-22-13-17-26-48(43)78-66(83)69(5,6)7;/h11-37H,38-39H2,1-10H3,(H8,71,72,73,74,75,76,77,78,79,80,81,82,83,84,86);/q;+3/p-3