nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide

C113H138Co3F9N29O8S4-2 — CID 159923394

IUPACnonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[Co].[Co].[Co]
InChIInChI=1S/9C12H15N3.C3F6NO4S2.C2H3F3NO4S2.3Co/c9*1-12(2,3)10-5-7-13-11(9-10)15-8-4-6-14-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;1-11(7,8)6-12(9,10)2(3,4)5;;;/h9*4-9H,1-3H3;;1H3;;;/q;;;;;;;;;2*-1;;;
InChIKeyNYRXGACFTLWTJX-UHFFFAOYSA-N
MW2506.59 g/mol
LogP24.10
Rot. Bonds11

About nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide

nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide (PubChem CID 159923394) has the molecular formula C113H138Co3F9N29O8S4-2 and a molecular weight of 2506.59 g/mol. Its IUPAC name is nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Namenonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
PubChem CID159923394
Molecular FormulaC113H138Co3F9N29O8S4-2
Molecular Weight2506.59 g/mol
Exact Mass2504.80
IUPAC Namenonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[Co].[Co].[Co]
InChIInChI=1S/9C12H15N3.C3F6NO4S2.C2H3F3NO4S2.3Co/c9*1-12(2,3)10-5-7-13-11(9-10)15-8-4-6-14-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;1-11(7,8)6-12(9,10)2(3,4)5;;;/h9*4-9H,1-3H3;;1H3;;;/q;;;;;;;;;2*-1;;;
InChIKeyNYRXGACFTLWTJX-UHFFFAOYSA-N
XLogP24.10
TPSA441.15 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds11
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002506.59
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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
Hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139144709
Tetrakis(cobalt(2+));cobalt(3+);tetrakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tris(trifluoromethanesulfonate)
CID 139154587
Bis[2,6-di(pyrazol-1-yl)-4-(thiomorpholin-1-yl)pyridine]iron(II) bis-trifluoromethanesulfonate
CID 168338960
Tris[4-(1,1-dimethylethyl)-2-(1H-pyrazol-1-yl)pyridine]cobalt salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:3)
CID 146012615
Cobalt;tris(4-methyl-2-pyrazol-1-ylpyridine);methylsulfonyl(trifluoromethylsulfonyl)azanide;hexakis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 157177063
FK 209 Co(III) TFSI salt
CID 157613930
Tetrakis(4-tert-butyl-2,6-di(pyrazol-1-yl)pyridine);cobalt;tetrakis(2,6-di(pyrazol-1-yl)pyridine);bis(methylsulfonyl(trifluoromethylsulfonyl)azanium)
CID 157731357
Cobalt;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;4-methyl-2-pyrazol-1-ylpyridine;hexakis(2-pyrazol-1-ylpyridine);bis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 158490150
Tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 158542495
CID 159168063
CID 159168063

Frequently Asked Questions

What is the IUPAC name of nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide (CID 159923394) is nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide is CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[Co].[Co].[Co].
What is the InChIKey of nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The InChIKey is NYRXGACFTLWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/9C12H15N3.C3F6NO4S2.C2H3F3NO4S2.3Co/c9*1-12(2,3)10-5-7-13-11(9-10)15-8-4-6-14-15;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;1-11(7,8)6-12(9,10)2(3,4)5;;;/h9*4-9H,1-3H3;;1H3;;;/q;;;;;;;;;2*-1;;;.
What are the key properties of nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?
nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide has a molecular weight of 2506.59 g/mol, XLogP of 24.10, 11 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 159923394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).