ethanoic acid; 5-imidazol-1-yl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]pentanamide; iron(2+)

Systemtic Name: ethanoic acid; 5-imidazol-1-yl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]pentanamide; iron(2+) Openeye Name: ferrous; acetic acid; 5-imidazol-1-yl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]pentanamide CAS Name: acetic acid; 5-(1-imidazolyl)-N-[2-[10,15,20-tris[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]-5-porphyrin-22,24-diidyl]phenyl]pentanamide; iron(2+) IUPAC Name: acetic acid; 5-imidazol-1-yl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-5-yl]phenyl]pentanamide; iron(2+) Traditional Name: ferrous; acetic acid; 5-imidazol-1-yl-N-[2-[10,15,20-tris[2-(pivaloylamino)phenyl]porphine-22,24-diid-5-yl]phenyl]valeramide Formula: C69H70FeN10O6 MolecularWeight: 1191.2025

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(C)(C)C(=O)NC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7NC(=O)C(C)(C)C)C8=CC=CC=C8NC(=O)C(C)(C)C)C=C4)C9=CC=CC=C9NC(=O)CCCCN1C=CN=C1)[N-]3.[Fe+2]

Isomeric SMILES

CC(=O)O.CC(C)(C)C(=O)NC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7NC(=O)C(C)(C)C)C8=CC=CC=C8NC(=O)C(C)(C)C)C=C4)C9=CC=CC=C9NC(=O)CCCCN1C=CN=C1)[N-]3.[Fe+2]

InChI

InChI=1S/C67H68N10O4.C2H4O2.Fe/c1-65(2,3)62(79)74-46-25-15-11-21-42(46)59-51-31-29-49(69-51)58(41-20-10-14-24-45(41)73-57(78)28-18-19-38-77-39-37-68-40-77)50-30-32-52(70-50)60(43-22-12-16-26-47(43)75-63(80)66(4,5)6)54-34-36-56(72-54)61(55-35-33-53(59)71-55)44-23-13-17-27-48(44)76-64(81)67(7,8)9;1-2(3)4;/h10-17,20-27,29-37,39-40H,18-19,28,38H2,1-9H3,(H6,69,70,71,72,73,74,75,76,78,79,80,81);1H3,(H,3,4);/q;;+2/p-2