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

C27H23CoF6N5O6S2 — CID 139042190

IUPACacetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(Cc2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C23H20N4.C2H3N.2CHF3O3S.Co/c1-23(20-11-3-6-15-25-20,21-12-4-7-16-26-21)22-13-8-10-19(27-22)17-18-9-2-5-14-24-18;1-2-3;2*2-1(3,4)8(5,6)7;/h2-16H,17H2,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyKKTBSOYFKSFZFT-UHFFFAOYSA-L
MW750.57 g/mol
LogP4.84
Rot. Bonds5

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

acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139042190) has the molecular formula C27H23CoF6N5O6S2 and a molecular weight of 750.57 g/mol. Its IUPAC name is acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
PubChem CID139042190
Molecular FormulaC27H23CoF6N5O6S2
Molecular Weight750.57 g/mol
Exact Mass750.03
IUPAC Nameacetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(Cc2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C23H20N4.C2H3N.2CHF3O3S.Co/c1-23(20-11-3-6-15-25-20,21-12-4-7-16-26-21)22-13-8-10-19(27-22)17-18-9-2-5-14-24-18;1-2-3;2*2-1(3,4)8(5,6)7;/h2-16H,17H2,1H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyKKTBSOYFKSFZFT-UHFFFAOYSA-L
XLogP4.84
TPSA189.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Bis(palladium);bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydrate
CID 135085357
[Co(bpyPY2Me)(MeCN)(OTf)](OTf)
CID 139042184
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
[(PY5Me2)Co(NCCH3)](OTf)2
CID 139116375
XW-VOCo
CID 139142954
copper;2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;oxygen(2-);(4Z,14Z)-3,5,14,16-tetramethyl-2,17-diaza-6,13-diazanidatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,14,16,18,20-decaene;bis(trifluoromethanesulfonate);vanadium(4+)
CID 139142956
Acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-methylpyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 139143135
Acetonitrile;2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 139143137

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate) (CID 139042190) is acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate) is CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(Cc2ccccn2)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-ylmethyl)pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is KKTBSOYFKSFZFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20N4.C2H3N.2CHF3O3S.Co/c1-23(20-11-3-6-15-25-20,21-12-4-7-16-26-21)22-13-8-10-19(27-22)17-18-9-2-5-14-24-18;1-2-3;2*2-1(3,4)8(5,6)7;/h2-16H,17H2,1H3;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-ylmethyl)pyridine;bis(trifluoromethanesulfonate)?
acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 750.57 g/mol, XLogP of 4.84, 5 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-ylmethyl)pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).