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

C101H114Co3F9N29O8S4-2 — CID 158542495

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

tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide (PubChem CID 158542495) has the molecular formula C101H114Co3F9N29O8S4-2 and a molecular weight of 2338.27 g/mol. Its IUPAC name is tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
• PubChem CID: 158542495
• Molecular Formula: C101H114Co3F9N29O8S4-2
• Molecular Weight: 2338.27 g/mol
• Exact Mass: 2336.62
• IUPAC Name: tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
• SMILES: CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CC(C)(C)c1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-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]
• InChI: InChI=1S/3C12H15N3.6C10H11N3.C3F6NO4S2.C2H3F3NO4S2.3Co/c3*1-12(2,3)10-5-7-13-11(9-10)15-8-4-6-14-15;6*1-2-9-4-6-11-10(8-9)13-7-3-5-12-13;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;;;/h3*4-9H,1-3H3;6*3-8H,2H2,1H3;;1H3;;;/q;;;;;;;;;2*-1
• InChIKey: HORVPZBGBWKDKU-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 441.15 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.27
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?

The IUPAC name of tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide (CID 158542495) is tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);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 tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?

The canonical SMILES for tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);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.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-n2cccn2)c1.CCc1ccnc(-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 tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?

The InChIKey is HORVPZBGBWKDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15N3.6C10H11N3.C3F6NO4S2.C2H3F3NO4S2.3Co/c3*1-12(2,3)10-5-7-13-11(9-10)15-8-4-6-14-15;6*1-2-9-4-6-11-10(8-9)13-7-3-5-12-13;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;;;/h3*4-9H,1-3H3;6*3-8H,2H2,1H3;;1H3;;;/q;;;;;;;;;2*-1;;;.

What are the key properties of tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide?

tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);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 2338.27 g/mol, XLogP of 19.69, 17 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);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 158542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).