tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate

C66H54B6Cu3F24N30 — CID 139154500

IUPACtricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/6C11H9N5.6BF4.3Cu/c6*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;6*2-1(3,4)5;;;/h6*1-9H;;;;;;;;;/q;;;;;;6*-1;3*+2
InChIKeyOUBMAXCGQDVONL-UHFFFAOYSA-N
MW1978.83 g/mol
LogP16.51
Rot. Bonds12

About tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate

tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate (PubChem CID 139154500) has the molecular formula C66H54B6Cu3F24N30 and a molecular weight of 1978.83 g/mol. Its IUPAC name is tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate.

Molecular Properties

Compound Nametricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate
PubChem CID139154500
Molecular FormulaC66H54B6Cu3F24N30
Molecular Weight1978.83 g/mol
Exact Mass1977.32
IUPAC Nametricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/6C11H9N5.6BF4.3Cu/c6*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;6*2-1(3,4)5;;;/h6*1-9H;;;;;;;;;/q;;;;;;6*-1;3*+2
InChIKeyOUBMAXCGQDVONL-UHFFFAOYSA-N
XLogP16.51
TPSA291.18 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.83
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate?
The IUPAC name of tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate (CID 139154500) is tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate.
What is the SMILES notation for tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate?
The canonical SMILES for tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.
What is the InChIKey of tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate?
The InChIKey is OUBMAXCGQDVONL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H9N5.6BF4.3Cu/c6*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;6*2-1(3,4)5;;;/h6*1-9H;;;;;;;;;/q;;;;;;6*-1;3*+2.
What are the key properties of tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate?
tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate has a molecular weight of 1978.83 g/mol, XLogP of 16.51, 12 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;hexakis(2,6-di(pyrazol-1-yl)pyridine);hexatetrafluoroborate is sourced from PubChem (CID 139154500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).