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

C24H32B2F8FeN6O2 — CID 139129034

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

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate (PubChem CID 139129034) has the molecular formula C24H32B2F8FeN6O2 and a molecular weight of 666.01 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;ditetrafluoroborate.

Molecular Properties

• Compound Name: 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate
• PubChem CID: 139129034
• Molecular Formula: C24H32B2F8FeN6O2
• Molecular Weight: 666.01 g/mol
• Exact Mass: 666.20
• IUPAC Name: 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate
• SMILES: CO.CO.Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
• InChI: InChI=1S/C22H24N6.2CH4O.2BF4.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*1-2;2*2-1(3,4)5;/h5-12H,13-14H2,1-4H3;2*2H,1H3;;;/q;;;2*-1;+2
• InChIKey: KVWYUIROUDEPMP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.01
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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;ditetrafluoroborate?

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;ditetrafluoroborate (CID 139129034) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate.

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;ditetrafluoroborate?

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;ditetrafluoroborate is CO.CO.Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.F[B-](F)(F)F.F[B-](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+);methanol;ditetrafluoroborate?

The InChIKey is KVWYUIROUDEPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6.2CH4O.2BF4.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*1-2;2*2-1(3,4)5;/h5-12H,13-14H2,1-4H3;2*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;ditetrafluoroborate?

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate has a molecular weight of 666.01 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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;ditetrafluoroborate is sourced from PubChem (CID 139129034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).