2,6-bis(4-methylphenyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron

Systemtic Name: 2,6-bis(4-methylphenyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron Openeye Name: 2,6-bis(p-tolyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron CAS Name: 2,6-bis(4-methylphenyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron IUPAC Name: 2,6-bis(4-methylphenyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron Traditional Name: 2,6-bis(p-tolyl)benzoic acid; 3,5-dimethyl-1H-pyrazole; iron Formula: C52H52FeN4O4 MolecularWeight: 852.83868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)O.CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)O.CC1=CC(=NN1)C.CC1=CC(=NN1)C.[Fe]

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)O.CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)O.CC1=CC(=NN1)C.CC1=CC(=NN1)C.[Fe]

InChI

InChI=1S/2C21H18O2.2C5H8N2.Fe/c2*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;2*1-4-3-5(2)7-6-4;/h2*3-13H,1-2H3,(H,22,23);2*3H,1-2H3,(H,6,7);