iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)

C20H16F6FeN6O6S2 — CID 139129036

IUPACiron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc(Cn2cccn2)nc(-c2cccc(Cn3cccn3)n2)c1
InChIInChI=1S/C18H16N6.2CHF3O3S.Fe/c1-5-15(13-23-11-3-9-19-23)21-17(7-1)18-8-2-6-16(22-18)14-24-12-4-10-20-24;2*2-1(3,4)8(5,6)7;/h1-12H,13-14H2;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyOGNCXWVXXJGRRD-UHFFFAOYSA-L
MW670.35 g/mol
LogP2.73
Rot. Bonds5

About iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)

iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139129036) has the molecular formula C20H16F6FeN6O6S2 and a molecular weight of 670.35 g/mol. Its IUPAC name is iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameiron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139129036
Molecular FormulaC20H16F6FeN6O6S2
Molecular Weight670.35 g/mol
Exact Mass669.98
IUPAC Nameiron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc(Cn2cccn2)nc(-c2cccc(Cn3cccn3)n2)c1
InChIInChI=1S/C18H16N6.2CHF3O3S.Fe/c1-5-15(13-23-11-3-9-19-23)21-17(7-1)18-8-2-6-16(22-18)14-24-12-4-10-20-24;2*2-1(3,4)8(5,6)7;/h1-12H,13-14H2;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyOGNCXWVXXJGRRD-UHFFFAOYSA-L
XLogP2.73
TPSA175.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 139129037
Platinum(2+);bis(pyridine);2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139140728
(2-Dimethylarsanylphenyl)-dimethylarsane;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate)
CID 139154826
Bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);uranium
CID 139180750
[Cu(DPA-Me)2](OTf)2
CID 139193258

Frequently Asked Questions

What is the IUPAC name of iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate) (CID 139129036) is iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc(Cn2cccn2)nc(-c2cccc(Cn3cccn3)n2)c1.
What is the InChIKey of iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is OGNCXWVXXJGRRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16N6.2CHF3O3S.Fe/c1-5-15(13-23-11-3-9-19-23)21-17(7-1)18-8-2-6-16(22-18)14-24-12-4-10-20-24;2*2-1(3,4)8(5,6)7;/h1-12H,13-14H2;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?
iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 670.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139129036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).