Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate

C₄₄H₄₂B₂F₁₀N₁₈Ni₂ — CID 139127279

About Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate

Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate (PubChem CID 139127279) has the molecular formula C₄₄H₄₂B₂F₁₀N₁₈Ni₂ and a molecular weight of 1151.94 g/mol. Its IUPAC name is bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate.

Molecular Properties

• Compound Name: Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
• PubChem CID: 139127279
• Molecular Formula: C₄₄H₄₂B₂F₁₀N₁₈Ni₂
• Molecular Weight: 1151.94 g/mol
• Exact Mass: 1150.26
• IUPAC Name: bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
• SMILES: CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[F-].[F-].[Ni+2].[Ni+2].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/2C20H18N8.2C2H3N.2BF4.2FH.2Ni/c2*1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;2*1-2-3;2*2-1(3,4)5;;;;/h2*1-16,19-20H;2*1H3;;;2*1H;;/q;;;;2*-1;;;2*+2/p-2
• InChIKey: ZPMAMYKLPQSVBL-UHFFFAOYSA-L
• XLogP: 2.99
• TPSA: 190.14 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate?

The IUPAC name of Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate (CID 139127279) is bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate.

What is the SMILES notation for Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate?

The canonical SMILES for Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[F-].[F-].[Ni+2].[Ni+2].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.

What is the InChIKey of Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate?

The InChIKey is ZPMAMYKLPQSVBL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18N8.2C2H3N.2BF4.2FH.2Ni/c2*1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;2*1-2-3;2*2-1(3,4)5;;;;/h2*1-16,19-20H;2*1H3;;;2*1H;;/q;;;;2*-1;;;2*+2/p-2.

What are the key properties of Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate?

Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate has a molecular weight of 1151.94 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate is sourced from PubChem (CID 139127279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139127279 — identifiers, structure, computed properties (public domain)

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