bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate

C22H18B2F8FeN10 — CID 139151619

IUPACbis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H9N5.2BF4.Fe/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*2-1(3,4)5;/h2*1-9H;;;/q;;2*-1;+2
InChIKeyBCPUWXWEIJXNBK-UHFFFAOYSA-N
MW651.91 g/mol
LogP5.50
Rot. Bonds4

About bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate

bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate (PubChem CID 139151619) has the molecular formula C22H18B2F8FeN10 and a molecular weight of 651.91 g/mol. Its IUPAC name is bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
PubChem CID139151619
Molecular FormulaC22H18B2F8FeN10
Molecular Weight651.91 g/mol
Exact Mass652.11
IUPAC Namebis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H9N5.2BF4.Fe/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*2-1(3,4)5;/h2*1-9H;;;/q;;2*-1;+2
InChIKeyBCPUWXWEIJXNBK-UHFFFAOYSA-N
XLogP5.50
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.91
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2',2'',6Lambda4,6'lambda4,6''lambda4,8lambda4,8'lambda4,8''lambda4-nonaaza-7-cobalta-7,7',7''-spiroter[tricyclo[6.4.0.02,6]dodecane]-1(12),1'(12'),1''(12''),3,3',3'',5,5',5'',8,8',8'',10,10',10''-pentadecaene-7,7,7-tris(ylium); tris(trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane)
CID 154728151
2Lambda4,2'lambda4,6,6',12,12',16lambda4,16'lambda4,17lambda4,17'lambda4-decaaza-1-cobalta-1,1'-spirobi(pentacyclo(9.5.1.02,6.07,17.012,16)heptadecane)-2,2',4,4',7,7',9,9',11(17),11'(17'),13,13',15,15'-tetradecaene-1,1-bis(ylium); bis(trifluoro((trifluoromethanesulfonylazanidyl)sulfonyl)methane)
CID 154728746
Di-mu-nitrito-kappa^3^O:O,O';kappa^3^O,O':O-bis{[2,6-bis(pyrazol-1-yl-kappaN^2^)pyridine-kappaN](nitrito-kappa^2^O,O')cadmium(II)}
CID 139077680
Tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate
CID 139131031
bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
CID 139137256
bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate
CID 139137258
iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate
CID 139139071
iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
CID 139139072
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) diperchlorate
CID 139143150
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) di-hexafluorophosphate
CID 139143151
Bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate
CID 139151815
Bis(2,6-bis(4-methylpyrazol-1-yl)pyridine);iron(2+);diperchlorate
CID 139152568

Frequently Asked Questions

What is the IUPAC name of bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate (CID 139151619) is bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.
What is the InChIKey of bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The InChIKey is BCPUWXWEIJXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N5.2BF4.Fe/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*2-1(3,4)5;/h2*1-9H;;;/q;;2*-1;+2.
What are the key properties of bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate has a molecular weight of 651.91 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139151619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).