benzoic acid; 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol; iron(3+); tetraphenylboranuide

Systemtic Name: benzoic acid; 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol; iron(3+); tetraphenylboranuide Openeye Name: diferric; benzoic acid; 1,3-bis[bis(2-pyridylmethyl)amino]propan-2-ol; tetraphenylboranuide CAS Name: benzoic acid; 1,3-bis[bis(2-pyridinylmethyl)amino]-2-propanol; iron(3+); tetraphenylboranuide IUPAC Name: benzoic acid; 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol; iron(3+); tetraphenylboranuide Traditional Name: diferric; benzoic acid; 1,3-bis[bis(2-pyridylmethyl)amino]propan-2-ol; tetraphenylboranuide Formula: C82H76B2Fe2N6O3+4 MolecularWeight: 1326.83124

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Descriptors Computed from Structure

Canonical SMILES:

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C(=O)O.C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC(CN(CC3=CC=CC=N3)CC4=CC=CC=N4)O.[Fe+3].[Fe+3]

Isomeric SMILES

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C(=O)O.C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC(CN(CC3=CC=CC=N3)CC4=CC=CC=N4)O.[Fe+3].[Fe+3]

InChI

InChI=1S/C27H30N6O.2C24H20B.C7H6O2.2Fe/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;8-7(9)6-4-2-1-3-5-6;;/h1-16,27,34H,17-22H2;2*1-20H;1-5H,(H,8,9);;/q;2*-1;;2*+3