acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)

C34H30F6FeN6O6S2 — CID 139143135

About acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)

acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 139143135) has the molecular formula C34H30F6FeN6O6S2 and a molecular weight of 852.62 g/mol. Its IUPAC name is acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 139143135
• Molecular Formula: C34H30F6FeN6O6S2
• Molecular Weight: 852.62 g/mol
• Exact Mass: 852.09
• IUPAC Name: acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)
• SMILES: CC#N.Cc1cc(C(C)(c2ccccn2)c2ccccn2)nc(C(C)(c2ccccn2)c2ccccn2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C30H27N5.C2H3N.2CHF3O3S.Fe/c1-22-20-27(29(2,23-12-4-8-16-31-23)24-13-5-9-17-32-24)35-28(21-22)30(3,25-14-6-10-18-33-25)26-15-7-11-19-34-26;1-2-3;2*2-1(3,4)8(5,6)7;/h4-21H,1-3H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
• InChIKey: DXINOSBUGCUFEU-UHFFFAOYSA-L
• XLogP: 6.31
• TPSA: 202.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate) (CID 139143135) is acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate) is CC#N.Cc1cc(C(C)(c2ccccn2)c2ccccn2)nc(C(C)(c2ccccn2)c2ccccn2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].

What is the InChIKey of acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)?

The InChIKey is DXINOSBUGCUFEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H27N5.C2H3N.2CHF3O3S.Fe/c1-22-20-27(29(2,23-12-4-8-16-31-23)24-13-5-9-17-32-24)35-28(21-22)30(3,25-14-6-10-18-33-25)26-15-7-11-19-34-26;1-2-3;2*2-1(3,4)8(5,6)7;/h4-21H,1-3H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.

What are the key properties of acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)?

acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 852.62 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139143135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).