bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)

C21H29CoF6N7O6S2 — CID 139051837

About bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)

bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate) (PubChem CID 139051837) has the molecular formula C21H29CoF6N7O6S2 and a molecular weight of 712.56 g/mol. Its IUPAC name is bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)
• PubChem CID: 139051837
• Molecular Formula: C21H29CoF6N7O6S2
• Molecular Weight: 712.56 g/mol
• Exact Mass: 712.09
• IUPAC Name: bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)
• SMILES: CC#N.CC#N.CN1CCN(C)CCN(Cc2cc(C#N)ccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
• InChI: InChI=1S/C15H23N5.2C2H3N.2CHF3O3S.Co/c1-18-5-6-19(2)8-10-20(9-7-18)13-15-11-14(12-16)3-4-17-15;2*1-2-3;2*2-1(3,4)8(5,6)7;/h3-4,11H,5-10,13H2,1-2H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2
• InChIKey: YTNYTDWJTPXRQG-UHFFFAOYSA-L
• XLogP: 1.79
• TPSA: 208.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.56
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
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+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)?

The IUPAC name of bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate) (CID 139051837) is bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate) is CC#N.CC#N.CN1CCN(C)CCN(Cc2cc(C#N)ccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].

What is the InChIKey of bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)?

The InChIKey is YTNYTDWJTPXRQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H23N5.2C2H3N.2CHF3O3S.Co/c1-18-5-6-19(2)8-10-20(9-7-18)13-15-11-14(12-16)3-4-17-15;2*1-2-3;2*2-1(3,4)8(5,6)7;/h3-4,11H,5-10,13H2,1-2H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2.

What are the key properties of bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate)?

bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate) has a molecular weight of 712.56 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]pyridine-4-carbonitrile;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139051837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).