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

C44H42B2F10N18Ni2 — CID 139127279

IUPACbis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
SMILESCC#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
InChIInChI=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
InChIKeyZPMAMYKLPQSVBL-UHFFFAOYSA-L
MW1151.94 g/mol
LogP2.99
Rot. Bonds12

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 Namebis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
PubChem CID139127279
Molecular FormulaC44H42B2F10N18Ni2
Molecular Weight1151.94 g/mol
Exact Mass1150.26
IUPAC Namebis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
SMILESCC#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
InChIInChI=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
InChIKeyZPMAMYKLPQSVBL-UHFFFAOYSA-L
XLogP2.99
TPSA190.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.94
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139148998
(1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139157245
Tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
CID 139138074
Tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
CID 139138075
Dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
CID 139140664
Bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate
CID 139169033
Dioxidanium;tetrakis(cadmium(2+));bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);tetrakis(propan-2-one);tetrahydroxide;tetraperchlorate
CID 168338079
bis((1Z,5Z)-cycloocta-1,5-diene);bis(rhodium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);1-[1,6,6-tri(pyrazol-1-yl)hexyl]pyrazole
CID 139109177

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).