iron(2+); 2-oxidanylidene-2-phenyl-ethanoate; tris(3,5-diphenylpyrazol-1-yl)boron(1-)

Systemtic Name: iron(2+); 2-oxidanylidene-2-phenyl-ethanoate; tris(3,5-diphenylpyrazol-1-yl)boron(1-) Openeye Name: ferrous; 2-oxo-2-phenyl-acetate; tris(3,5-diphenylpyrazol-1-yl)boron(1-) CAS Name: iron(2+); 2-oxo-2-phenylacetate; tris(3,5-diphenyl-1-pyrazolyl)boron(1-) IUPAC Name: iron(2+); 2-oxo-2-phenylacetate; tris(3,5-diphenylpyrazol-1-yl)boron(1-) Traditional Name: ferrous; 2-keto-2-phenyl-acetate; tris(3,5-diphenylpyrazol-1-yl)boron(1-) Formula: C53H38BFeN6O3 MolecularWeight: 873.56322

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Descriptors Computed from Structure

Canonical SMILES:

[B-](N1C(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)(N4C(=CC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)N7C(=CC(=N7)C8=CC=CC=C8)C9=CC=CC=C9.C1=CC=C(C=C1)C(=O)C(=O)[O-].[Fe+2]

Isomeric SMILES

[B-](N1C(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)(N4C(=CC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)N7C(=CC(=N7)C8=CC=CC=C8)C9=CC=CC=C9.C1=CC=C(C=C1)C(=O)C(=O)[O-].[Fe+2]

InChI

InChI=1S/C45H33BN6.C8H6O3.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;9-7(8(10)11)6-4-2-1-3-5-6;/h1-33H;1-5H,(H,10,11);/q-1;;+2/p-1