tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)

C38H33CoF9N8O6S2 — CID 139042639

IUPACtris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cc(C(F)(F)F)cc(C(C)(c2ccccn2)c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C30H24F3N5.3C2H3N.2CHF3O3S.Co/c1-28(22-11-3-7-15-34-22,23-12-4-8-16-35-23)26-19-21(30(31,32)33)20-27(38-26)29(2,24-13-5-9-17-36-24)25-14-6-10-18-37-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,1-2H3;3*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyATVVEWGIPOIKNO-UHFFFAOYSA-L
MW991.78 g/mol
LogP8.08
Rot. Bonds6

About tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)

tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (PubChem CID 139042639) has the molecular formula C38H33CoF9N8O6S2 and a molecular weight of 991.78 g/mol. Its IUPAC name is tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
PubChem CID139042639
Molecular FormulaC38H33CoF9N8O6S2
Molecular Weight991.78 g/mol
Exact Mass991.12
IUPAC Nametris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cc(C(F)(F)F)cc(C(C)(c2ccccn2)c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C30H24F3N5.3C2H3N.2CHF3O3S.Co/c1-28(22-11-3-7-15-34-22,23-12-4-8-16-35-23)26-19-21(30(31,32)33)20-27(38-26)29(2,24-13-5-9-17-36-24)25-14-6-10-18-37-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,1-2H3;3*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyATVVEWGIPOIKNO-UHFFFAOYSA-L
XLogP8.08
TPSA250.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.78
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

[Co(bpyPY2Me)(MeCN)(OTf)](OTf)
CID 139042184
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
Acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
CID 139042190
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
Tetrakis(4-(methylsulfanylmethyl)-2,6-bis(2-pyridin-3-ylethynyl)pyridine);bis(palladium(2+));tetrakis(trifluoromethanesulfonate)
CID 139051446
Bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
CID 139092552
Mab.III.112
CID 139109495
[(PY5Me2)Co(NCCH3)](OTf)2
CID 139116375
tetrakis(N,N-dimethylpyridin-4-amine);gold;gold(3+);tetrakis(pyridine-4-carbonitrile);pentakis(trifluoromethanesulfonate)
CID 139123493

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (CID 139042639) is tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cc(C(F)(F)F)cc(C(C)(c2ccccn2)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 tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The InChIKey is ATVVEWGIPOIKNO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24F3N5.3C2H3N.2CHF3O3S.Co/c1-28(22-11-3-7-15-34-22,23-12-4-8-16-35-23)26-19-21(30(31,32)33)20-27(38-26)29(2,24-13-5-9-17-36-24)25-14-6-10-18-37-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-20H,1-2H3;3*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2.
What are the key properties of tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) has a molecular weight of 991.78 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)-4-(trifluoromethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).