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

C25H28FeN8OS2 — CID 139129035

IUPAC2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate
SMILESCO.Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C22H24N6.2CNS.CH4O.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;1-2;/h5-12H,13-14H2,1-4H3;;;2H,1H3;/q;2*-1;;+2
InChIKeyHATUQRRWCOLSSV-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.79
Rot. Bonds5

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

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate (PubChem CID 139129035) has the molecular formula C25H28FeN8OS2 and a molecular weight of 576.53 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+);methanol;diisothiocyanate.

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate
PubChem CID139129035
Molecular FormulaC25H28FeN8OS2
Molecular Weight576.53 g/mol
Exact Mass576.12
IUPAC Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate
SMILESCO.Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.[Fe+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C22H24N6.2CNS.CH4O.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;1-2;/h5-12H,13-14H2,1-4H3;;;2H,1H3;/q;2*-1;;+2
InChIKeyHATUQRRWCOLSSV-UHFFFAOYSA-N
XLogP4.79
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
CID 139129036
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 139129037
[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
Acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
CID 139134038
Bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
CID 139202339
Cyanoiminomethylideneazanide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+)
CID 168336988
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+);methanol;diisothiocyanate?
The IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate (CID 139129035) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate.
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+);methanol;diisothiocyanate?
The canonical SMILES for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate is CO.Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.[Fe+2].[N-]=C=S.[N-]=C=S.
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+);methanol;diisothiocyanate?
The InChIKey is HATUQRRWCOLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6.2CNS.CH4O.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;1-2;/h5-12H,13-14H2,1-4H3;;;2H,1H3;/q;2*-1;;+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+);methanol;diisothiocyanate?
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;diisothiocyanate has a molecular weight of 576.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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+);methanol;diisothiocyanate is sourced from PubChem (CID 139129035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).