acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)

C26H21CoF6N5O6S2 — CID 139042184

About acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)

acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) (PubChem CID 139042184) has the molecular formula C26H21CoF6N5O6S2 and a molecular weight of 736.54 g/mol. Its IUPAC name is acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
• PubChem CID: 139042184
• Molecular Formula: C26H21CoF6N5O6S2
• Molecular Weight: 736.54 g/mol
• Exact Mass: 736.02
• IUPAC Name: acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
• SMILES: CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
• InChI: InChI=1S/C22H18N4.C2H3N.2CHF3O3S.Co/c1-22(19-11-3-6-15-24-19,20-12-4-7-16-25-20)21-13-8-10-18(26-21)17-9-2-5-14-23-17;1-2-3;2*2-1(3,4)8(5,6)7;/h2-16H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
• InChIKey: LRVDEALTGHOMIM-UHFFFAOYSA-L
• XLogP: 4.92
• TPSA: 189.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) (CID 139042184) is acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate).

What is the SMILES notation for acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?

The canonical SMILES for acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) is CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].

What is the InChIKey of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?

The InChIKey is LRVDEALTGHOMIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N4.C2H3N.2CHF3O3S.Co/c1-22(19-11-3-6-15-24-19,20-12-4-7-16-25-20)21-13-8-10-18(26-21)17-9-2-5-14-23-17;1-2-3;2*2-1(3,4)8(5,6)7;/h2-16H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.

What are the key properties of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?

acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) has a molecular weight of 736.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).