tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate

C64H88B4F16Fe2N24 — CID 139136664

About tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate

tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate (PubChem CID 139136664) has the molecular formula C64H88B4F16Fe2N24 and a molecular weight of 1652.48 g/mol. Its IUPAC name is tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate.

Molecular Properties

• Compound Name: tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate
• PubChem CID: 139136664
• Molecular Formula: C64H88B4F16Fe2N24
• Molecular Weight: 1652.48 g/mol
• Exact Mass: 1652.64
• IUPAC Name: tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate
• SMILES: Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
• InChI: InChI=1S/4C16H22N6.4BF4.2Fe/c4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*2-1(3,4)5;;/h4*7-9,16H,1-6H3;;;;;;/q;;;;4*-1;2*+2
• InChIKey: ZQXJJYNSSNDDOY-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 213.84 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.48
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?

The IUPAC name of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate (CID 139136664) is tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate.

What is the SMILES notation for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?

The canonical SMILES for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate is Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].

What is the InChIKey of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?

The InChIKey is ZQXJJYNSSNDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H22N6.4BF4.2Fe/c4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*2-1(3,4)5;;/h4*7-9,16H,1-6H3;;;;;;/q;;;;4*-1;2*+2.

What are the key properties of tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate?

tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate has a molecular weight of 1652.48 g/mol, XLogP of 15.91, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate is sourced from PubChem (CID 139136664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).