4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)

C24H18F6N2O6S3 — CID 139132429

IUPAC4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+](S[n+]3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C22H18N2S.2CHF3O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*2-1(3,4)8(5,6)7/h1-18H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCZAVSKICQNEPGP-UHFFFAOYSA-L
MW640.61 g/mol
LogP4.66
Rot. Bonds4

About 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)

4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139132429) has the molecular formula C24H18F6N2O6S3 and a molecular weight of 640.61 g/mol. Its IUPAC name is 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139132429
Molecular FormulaC24H18F6N2O6S3
Molecular Weight640.61 g/mol
Exact Mass640.02
IUPAC Name4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+](S[n+]3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C22H18N2S.2CHF3O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*2-1(3,4)8(5,6)7/h1-18H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCZAVSKICQNEPGP-UHFFFAOYSA-L
XLogP4.66
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate) (CID 139132429) is 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc[n+](S[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is CZAVSKICQNEPGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N2S.2CHF3O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;2*2-1(3,4)8(5,6)7/h1-18H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)?
4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 640.61 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139132429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).