2,6-bis(2,4,6-trimethylphenyl)benzoic acid; iron(2+); 1-methylimidazol-1-ium-3-ide

Systemtic Name: 2,6-bis(2,4,6-trimethylphenyl)benzoic acid; iron(2+); 1-methylimidazol-1-ium-3-ide Openeye Name: ferrous; 2,6-bis(2,4,6-trimethylphenyl)benzoic acid; 1-methylimidazol-1-ium-3-ide CAS Name: 2,6-bis(2,4,6-trimethylphenyl)benzoic acid; iron(2+); 1-methylimidazol-1-ium-3-ide IUPAC Name: 2,6-bis(2,4,6-trimethylphenyl)benzoic acid; iron(2+); 1-methylimidazol-1-ium-3-ide Traditional Name: ferrous; 2,6-dimesitylbenzoic acid; 1-methylimidazol-1-ium-3-ide Formula: C58H64FeN4O4+2 MolecularWeight: 936.99816

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C(C(=CC=C2)C3=C(C=C(C=C3C)C)C)C(=O)O)C.CC1=CC(=C(C(=C1)C)C2=C(C(=CC=C2)C3=C(C=C(C=C3C)C)C)C(=O)O)C.C[N+]1=C[N-]C=C1.C[N+]1=C[N-]C=C1.[Fe+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C(C(=CC=C2)C3=C(C=C(C=C3C)C)C)C(=O)O)C.CC1=CC(=C(C(=C1)C)C2=C(C(=CC=C2)C3=C(C=C(C=C3C)C)C)C(=O)O)C.C[N+]1=C[N-]C=C1.C[N+]1=C[N-]C=C1.[Fe+2]

InChI

InChI=1S/2C25H26O2.2C4H6N2.Fe/c2*1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;2*1-6-3-2-5-4-6;/h2*7-13H,1-6H3,(H,26,27);2*2-4H,1H3;/q;;;;+2