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

C37H34CoF6N8O6S2 — CID 139116375

IUPACtris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(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/C29H25N5.3C2H3N.2CHF3O3S.Co/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-21H,1-2H3;3*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyYBHCSFYXFUMNEL-UHFFFAOYSA-L
MW923.78 g/mol
LogP7.06
Rot. Bonds6

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

tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (PubChem CID 139116375) has the molecular formula C37H34CoF6N8O6S2 and a molecular weight of 923.78 g/mol. Its IUPAC name is tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
PubChem CID139116375
Molecular FormulaC37H34CoF6N8O6S2
Molecular Weight923.78 g/mol
Exact Mass923.13
IUPAC Nametris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(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/C29H25N5.3C2H3N.2CHF3O3S.Co/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-21H,1-2H3;3*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2
InChIKeyYBHCSFYXFUMNEL-UHFFFAOYSA-L
XLogP7.06
TPSA250.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.78
LogP ≤ 57.06
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'}

Analyze tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
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
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));oxygen(2-);bis(pyridine);tetrakis(trifluoromethanesulfonate)
CID 139123494
XW-VOFe
CID 139142953
XW-VOCo
CID 139142954

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) (CID 139116375) is tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CC(c1ccccn1)(c1ccccn1)c1cccc(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)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
The InChIKey is YBHCSFYXFUMNEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H25N5.3C2H3N.2CHF3O3S.Co/c1-28(22-12-3-7-18-30-22,23-13-4-8-19-31-23)26-16-11-17-27(34-26)29(2,24-14-5-9-20-32-24)25-15-6-10-21-33-25;3*1-2-3;2*2-1(3,4)8(5,6)7;/h3-21H,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)pyridine;cobalt(2+);bis(trifluoromethanesulfonate)?
tris(acetonitrile);2,6-bis(1,1-dipyridin-2-ylethyl)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) has a molecular weight of 923.78 g/mol, XLogP of 7.06, 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)pyridine;cobalt(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139116375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).