acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)

C31H24CoF6N6O6S2 — CID 139042422

IUPACacetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C27H21N5.C2H3N.2CHF3O3S.Co/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyBEPLFJJTIFBTHS-UHFFFAOYSA-L
MW813.62 g/mol
LogP5.98
Rot. Bonds5

About acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)

acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139042422) has the molecular formula C31H24CoF6N6O6S2 and a molecular weight of 813.62 g/mol. Its IUPAC name is acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139042422
Molecular FormulaC31H24CoF6N6O6S2
Molecular Weight813.62 g/mol
Exact Mass813.04
IUPAC Nameacetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C27H21N5.C2H3N.2CHF3O3S.Co/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyBEPLFJJTIFBTHS-UHFFFAOYSA-L
XLogP5.98
TPSA202.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)
CID 139178913
copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
tetrakis(acetonitrile);cobalt(2+);bis(2-(1,1-dipyridin-2-ylethyl)pyridine);diperchlorate
CID 139165388
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
CID 139170850
2-pyridin-2-yl-6-(trifluoromethyl)pyridine
CID 72771068
2,2-dimethyl-1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)propan-1-ol
CID 102283028
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779
bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
dilithium;disilver;bis(diethyl phosphite);2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine;trifluoromethanesulfonate
CID 139163298
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
cobalt(2+);bis(2-pyridin-2-ylpyridine);dicyanate
CID 139074463
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
CID 139136377

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) (CID 139042422) is acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) is CC#N.CC(c1ccccn1)(c1cccc(-c2ccccn2)n1)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-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is BEPLFJJTIFBTHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21N5.C2H3N.2CHF3O3S.Co/c1-27(24-14-4-7-19-30-24,25-15-8-12-22(31-25)20-10-2-5-17-28-20)26-16-9-13-23(32-26)21-11-3-6-18-29-21;1-2-3;2*2-1(3,4)8(5,6)7;/h2-19H,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)?
acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 813.62 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).