tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)

C63H44Co5F9N20O9S3 — CID 139154587

IUPACtetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2].[Co+2].[Co+2].[Co+3].c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1
InChIInChI=1S/4C15H11N5.3CHF3O3S.5Co/c4*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;;;;;/h4*1-11H;3*(H,5,6,7);;;;;/q4*-2;;;;4*+2;+3/p-3
InChIKeyNFTCCWSITKOWLQ-UHFFFAOYSA-K
MW1787.02 g/mol
LogP18.32
Rot. Bonds16

About tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)

tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate) (PubChem CID 139154587) has the molecular formula C63H44Co5F9N20O9S3 and a molecular weight of 1787.02 g/mol. Its IUPAC name is tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)
PubChem CID139154587
Molecular FormulaC63H44Co5F9N20O9S3
Molecular Weight1787.02 g/mol
Exact Mass1785.93
IUPAC Nametetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2].[Co+2].[Co+2].[Co+3].c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1
InChIInChI=1S/4C15H11N5.3CHF3O3S.5Co/c4*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;;;;;/h4*1-11H;3*(H,5,6,7);;;;;/q4*-2;;;;4*+2;+3/p-3
InChIKeyNFTCCWSITKOWLQ-UHFFFAOYSA-K
XLogP18.32
TPSA439.08 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.02
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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

2,2',2'',6Lambda4,6'lambda4,6''lambda4,8lambda4,8'lambda4,8''lambda4-nonaaza-7-cobalta-7,7',7''-spiroter[tricyclo[6.4.0.02,6]dodecane]-1(12),1'(12'),1''(12''),3,3',3'',5,5',5'',8,8',8'',10,10',10''-pentadecaene-7,7,7-tris(ylium); tris(trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane)
CID 154728151
2Lambda4,2'lambda4,6,6',12,12',16lambda4,16'lambda4,17lambda4,17'lambda4-decaaza-1-cobalta-1,1'-spirobi(pentacyclo(9.5.1.02,6.07,17.012,16)heptadecane)-2,2',4,4',7,7',9,9',11(17),11'(17'),13,13',15,15'-tetradecaene-1,1-bis(ylium); bis(trifluoro((trifluoromethanesulfonylazanidyl)sulfonyl)methane)
CID 154728746
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
bis(europium(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139129491
Tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132379
Tris(acetonitrile);bis(terbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132380
Tetrakis(dipyridin-2-ylazanide);bis(molybdenum(3+));bis(trifluoromethanesulfonate)
CID 139141034
MoW(dpa)4(OTf)2
CID 139141035
(Co6(bpyany)4(OTf)2)(OTf)2
CID 139152434
Disilver;tetrakis(dichloromethane);octakis(phenyl(pyridin-2-yl)azanide);tetrakis(ruthenium(3+));hexakis(trifluoromethanesulfonate)
CID 139169890
Dichloromethane;tetrakis(dipyridin-2-ylazanide);oxygen(2-);tris(trifluoromethanesulfonate);tungsten
CID 139186252
Copper;bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);bis(trifluoromethanesulfonate)
CID 139200432

Frequently Asked Questions

What is the IUPAC name of tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)?
The IUPAC name of tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate) (CID 139154587) is tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate).
What is the SMILES notation for tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)?
The canonical SMILES for tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2].[Co+2].[Co+2].[Co+3].c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.
What is the InChIKey of tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)?
The InChIKey is NFTCCWSITKOWLQ-UHFFFAOYSA-K. The full InChI is InChI=1S/4C15H11N5.3CHF3O3S.5Co/c4*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;3*2-1(3,4)8(5,6)7;;;;;/h4*1-11H;3*(H,5,6,7);;;;;/q4*-2;;;;4*+2;+3/p-3.
What are the key properties of tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)?
tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate) has a molecular weight of 1787.02 g/mol, XLogP of 18.32, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139154587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).