phenylmethylbenzene; tri(pyrazol-1-yl)boron(1-); zirconium(3+)

Systemtic Name: phenylmethylbenzene; tri(pyrazol-1-yl)boron(1-); zirconium(3+) Openeye Name: phenylmethylbenzene; tri(pyrazol-1-yl)boron(1-); zirconium(3+) CAS Name: phenylmethylbenzene; tris(1-pyrazolyl)boron(1-); zirconium(3+) IUPAC Name: phenylmethylbenzene; tri(pyrazol-1-yl)boron(1-); zirconium(3+) Traditional Name: phenylmethylbenzene; tri(pyrazol-1-yl)boron(1-); zirconium(3+) Formula: C48H42BN6Zr- MolecularWeight: 804.92228

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Descriptors Computed from Structure

Canonical SMILES:

[B-](N1C=CC=N1)(N2C=CC=N2)N3C=CC=N3.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.[Zr+3]

Isomeric SMILES

[B-](N1C=CC=N1)(N2C=CC=N2)N3C=CC=N3.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.C1=CC=C(C=C1)[CH-]C2=CC=CC=C2.[Zr+3]

InChI

InChI=1S/3C13H11.C9H9BN6.Zr/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h3*1-11H;1-9H;/q4*-1;+3