iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate

C24H22F12FeN10P2 — CID 139143151

IUPACiron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate
SMILESCc1cc(-n2cccn2)nc(-n2cccn2)c1.Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2]
InChIInChI=1S/2C12H11N5.2F6P.Fe/c2*1-10-8-11(16-6-2-4-13-16)15-12(9-10)17-7-3-5-14-17;2*1-7(2,3,4,5)6;/h2*2-9H,1H3;;;/q;;2*-1;+2
InChIKeyVBCQAAWMILOJTB-UHFFFAOYSA-N
MW796.28 g/mol
LogP10.29
Rot. Bonds4

About iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate

iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate (PubChem CID 139143151) has the molecular formula C24H22F12FeN10P2 and a molecular weight of 796.28 g/mol. Its IUPAC name is iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate.

Molecular Properties

Compound Nameiron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate
PubChem CID139143151
Molecular FormulaC24H22F12FeN10P2
Molecular Weight796.28 g/mol
Exact Mass796.07
IUPAC Nameiron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate
SMILESCc1cc(-n2cccn2)nc(-n2cccn2)c1.Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2]
InChIInChI=1S/2C12H11N5.2F6P.Fe/c2*1-10-8-11(16-6-2-4-13-16)15-12(9-10)17-7-3-5-14-17;2*1-7(2,3,4,5)6;/h2*2-9H,1H3;;;/q;;2*-1;+2
InChIKeyVBCQAAWMILOJTB-UHFFFAOYSA-N
XLogP10.29
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.28
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate?
The IUPAC name of iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate (CID 139143151) is iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate.
What is the SMILES notation for iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate?
The canonical SMILES for iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate is Cc1cc(-n2cccn2)nc(-n2cccn2)c1.Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate?
The InChIKey is VBCQAAWMILOJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N5.2F6P.Fe/c2*1-10-8-11(16-6-2-4-13-16)15-12(9-10)17-7-3-5-14-17;2*1-7(2,3,4,5)6;/h2*2-9H,1H3;;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate?
iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate has a molecular weight of 796.28 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(4-methyl-2,6-di(pyrazol-1-yl)pyridine);dihexafluorophosphate is sourced from PubChem (CID 139143151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).