2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)

C24H24F6FeN6O6S2 — CID 139129037

IUPAC2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
SMILESCc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C22H24N6.2CHF3O3S.Fe/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;2*2-1(3,4)8(5,6)7;/h5-12H,13-14H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyBCOFZPXLGWDACI-UHFFFAOYSA-L
MW726.46 g/mol
LogP3.97
Rot. Bonds5

About 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 139129037) has the molecular formula C24H24F6FeN6O6S2 and a molecular weight of 726.46 g/mol. Its IUPAC name is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
PubChem CID139129037
Molecular FormulaC24H24F6FeN6O6S2
Molecular Weight726.46 g/mol
Exact Mass726.05
IUPAC Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
SMILESCc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C22H24N6.2CHF3O3S.Fe/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;2*2-1(3,4)8(5,6)7;/h5-12H,13-14H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyBCOFZPXLGWDACI-UHFFFAOYSA-L
XLogP3.97
TPSA175.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.46
LogP ≤ 53.97
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

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
Iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
CID 139129036
[2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl)pyridine]copper(II)thiocyanate
CID 139057625
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate
CID 139129034
Bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate
CID 139134037
Cyanoiminomethylideneazanide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+)
CID 168336988
Copper(1+), bis(6,6a(2)-dimethyl-2,2a(2)-bipyridine-I masculineN1,I masculineN1a(2))-, (T-4)-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1)
CID 177845716
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate
CID 139129035
Copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate
CID 139151836

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate) (CID 139129037) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate) is Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is BCOFZPXLGWDACI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24N6.2CHF3O3S.Fe/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;2*2-1(3,4)8(5,6)7;/h5-12H,13-14H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)?
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 726.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139129037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).