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

C34H27F9FeN6O6S2 — CID 139143137

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

acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 139143137) has the molecular formula C34H27F9FeN6O6S2 and a molecular weight of 906.59 g/mol. Its IUPAC name is acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 139143137
• Molecular Formula: C34H27F9FeN6O6S2
• Molecular Weight: 906.59 g/mol
• Exact Mass: 906.06
• IUPAC Name: acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)
• SMILES: CC#N.CC(c1ccccn1)(c1ccccn1)c1cc(C(F)(F)F)cc(C(C)(c2ccccn2)c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C30H24F3N5.C2H3N.2CHF3O3S.Fe/c1-28(22-11-3-7-15-34-22,23-12-4-8-16-35-23)26-19-21(30(31,32)33)20-27(38-26)29(2,24-13-5-9-17-36-24)25-14-6-10-18-37-25;1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,1-2H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
• InChIKey: NAAFINCMUPYVBZ-UHFFFAOYSA-L
• XLogP: 7.02
• TPSA: 202.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.59
LogP ≤ 5	7.02
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-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate) (CID 139143137) is acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate).

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

The canonical SMILES for acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate) is CC#N.CC(c1ccccn1)(c1ccccn1)c1cc(C(F)(F)F)cc(C(C)(c2ccccn2)c2ccccn2)n1.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-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)?

The InChIKey is NAAFINCMUPYVBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24F3N5.C2H3N.2CHF3O3S.Fe/c1-28(22-11-3-7-15-34-22,23-12-4-8-16-35-23)26-19-21(30(31,32)33)20-27(38-26)29(2,24-13-5-9-17-36-24)25-14-6-10-18-37-25;1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,1-2H3;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-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)?

acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 906.59 g/mol, XLogP of 7.02, 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-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139143137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).