phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)

C18H15F6IN2O6S2 — CID 10941368

IUPACphenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(I([n+]2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C16H15IN2.2CHF3O3S/c1-4-10-16(11-5-1)17(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJDMNSSBAUBJNJO-UHFFFAOYSA-L
MW660.35 g/mol
LogP2.97
Rot. Bonds3

About phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)

phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) (PubChem CID 10941368) has the molecular formula C18H15F6IN2O6S2 and a molecular weight of 660.35 g/mol. Its IUPAC name is phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namephenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)
PubChem CID10941368
Molecular FormulaC18H15F6IN2O6S2
Molecular Weight660.35 g/mol
Exact Mass659.93
IUPAC Namephenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(I([n+]2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C16H15IN2.2CHF3O3S/c1-4-10-16(11-5-1)17(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJDMNSSBAUBJNJO-UHFFFAOYSA-L
XLogP2.97
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619
1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide
CID 12184310
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
N,N'-difluoro-2,2'-bipyridinium bis(trifluoromethane-sulfonate)
CID 10814995
1-Propylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235091
1-Methylpyridin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 129773296
1-Benzylpyridinium bistriflimide
CID 129862017
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
1-Phenylpyridin-1-ium trifluoromethanesulfonate
CID 139243494
Pentylpyridinium bis(trifluoromethylsulfonyl)imide
CID 141621801
N-Octylpyridinium Bis(trifluoromethylsulfonyl)imide
CID 54613181

Frequently Asked Questions

What is the IUPAC name of phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?
The IUPAC name of phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) (CID 10941368) is phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate).
What is the SMILES notation for phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?
The canonical SMILES for phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(I([n+]2ccccc2)[n+]2ccccc2)cc1.
What is the InChIKey of phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?
The InChIKey is JDMNSSBAUBJNJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15IN2.2CHF3O3S/c1-4-10-16(11-5-1)17(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?
phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) has a molecular weight of 660.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10941368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).