tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium

C17H15F6N3O11S2U-6 — CID 139123352

IUPACtris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-][n+]1ccccc1.[O-][n+]1ccccc1.[O-][n+]1ccccc1.[U]
InChIInChI=1S/3C5H5NO.2CHF3O3S.2O.U/c3*7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;;;/h3*1-5H;2*(H,5,6,7);;;/q;;;;;2*-2;/p-2
InChIKeyDAGGVHTYZQSEAU-UHFFFAOYSA-L
MW853.47 g/mol
LogP0.83
Rot. Bonds

About tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium

tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium (PubChem CID 139123352) has the molecular formula C17H15F6N3O11S2U-6 and a molecular weight of 853.47 g/mol. Its IUPAC name is tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium.

Molecular Properties

Compound Nametris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
PubChem CID139123352
Molecular FormulaC17H15F6N3O11S2U-6
Molecular Weight853.47 g/mol
Exact Mass853.06
IUPAC Nametris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-][n+]1ccccc1.[O-][n+]1ccccc1.[O-][n+]1ccccc1.[U]
InChIInChI=1S/3C5H5NO.2CHF3O3S.2O.U/c3*7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;;;/h3*1-5H;2*(H,5,6,7);;;/q;;;;;2*-2;/p-2
InChIKeyDAGGVHTYZQSEAU-UHFFFAOYSA-L
XLogP0.83
TPSA252.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.47
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
[Fe(OTf)2(tpa)]
CID 53314868
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
Iodo trifluoromethanesulfonate;bis(pyridine)
CID 134991134
[Bis(pyridine)iodine]triflate
CID 139045013
[Bis(pyridine)silver]triflate
CID 139045020
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
1-Ethyl-2-pyridin-1-ium-1-yloxyazaborinine;trifluoromethanesulfonate
CID 139097535
[nhexpy]NTF2
CID 139113918
Palladium(2+);tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139140724
1-Pyridin-1-ium-1-ylbromanuidylpyridin-1-ium;trifluoromethanesulfonate
CID 139147772

Frequently Asked Questions

What is the IUPAC name of tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?
The IUPAC name of tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium (CID 139123352) is tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium.
What is the SMILES notation for tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?
The canonical SMILES for tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-][n+]1ccccc1.[O-][n+]1ccccc1.[O-][n+]1ccccc1.[U].
What is the InChIKey of tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?
The InChIKey is DAGGVHTYZQSEAU-UHFFFAOYSA-L. The full InChI is InChI=1S/3C5H5NO.2CHF3O3S.2O.U/c3*7-6-4-2-1-3-5-6;2*2-1(3,4)8(5,6)7;;;/h3*1-5H;2*(H,5,6,7);;;/q;;;;;2*-2;/p-2.
What are the key properties of tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?
tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium has a molecular weight of 853.47 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium is sourced from PubChem (CID 139123352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).