bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)

C27H22CoF6N6O7S2 — CID 139042188

About bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)

bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate) (PubChem CID 139042188) has the molecular formula C27H22CoF6N6O7S2 and a molecular weight of 779.56 g/mol. Its IUPAC name is bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)
• PubChem CID: 139042188
• Molecular Formula: C27H22CoF6N6O7S2
• Molecular Weight: 779.56 g/mol
• Exact Mass: 779.02
• IUPAC Name: bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)
• SMILES: CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.OC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.[Co+2]
• InChI: InChI=1S/C21H16N4O.2C2H3N.2CHF3O3S.Co/c26-21(18-10-2-5-14-23-18,19-11-3-6-15-24-19)20-12-7-9-17(25-20)16-8-1-4-13-22-16;2*1-2-3;2*2-1(3,4)8(5,6)7;/h1-15,26H;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2
• InChIKey: IZFGGUAFOUNDAV-UHFFFAOYSA-L
• XLogP: 4.38
• TPSA: 233.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)?

The IUPAC name of bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate) (CID 139042188) is bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)?

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

What is the InChIKey of bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)?

The InChIKey is IZFGGUAFOUNDAV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16N4O.2C2H3N.2CHF3O3S.Co/c26-21(18-10-2-5-14-23-18,19-11-3-6-15-24-19)20-12-7-9-17(25-20)16-8-1-4-13-22-16;2*1-2-3;2*2-1(3,4)8(5,6)7;/h1-15,26H;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2.

What are the key properties of bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate)?

bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate) has a molecular weight of 779.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);cobalt(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).