4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)

C24H16F7I2N3O6S2 — CID 139052220

IUPAC4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H15FI2N3.2CHF3O3S/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;2*2-1(3,4)8(5,6)7/h7-14,26H,1-2H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyFKTLSTDPMORYKQ-UHFFFAOYSA-M
MW893.33 g/mol
LogP3.17
Rot. Bonds

About 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)

4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) (PubChem CID 139052220) has the molecular formula C24H16F7I2N3O6S2 and a molecular weight of 893.33 g/mol. Its IUPAC name is 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)
PubChem CID139052220
Molecular FormulaC24H16F7I2N3O6S2
Molecular Weight893.33 g/mol
Exact Mass892.85
IUPAC Name4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H15FI2N3.2CHF3O3S/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;2*2-1(3,4)8(5,6)7/h7-14,26H,1-2H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyFKTLSTDPMORYKQ-UHFFFAOYSA-M
XLogP3.17
TPSA148.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500893.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

3-Iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139052222
1-Benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide
CID 67426867
Trifluoromethanesulfonamide;1-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 68868887
[4-[[4-(Dimethylamino)phenyl]-pyridin-1-ium-1-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)
CID 141596442
Trifluoromethanesulfonate;trimethyl-[[4-methyl-3,5-bis(2-pyridin-4-ylethynyl)phenyl]methyl]azanium
CID 157242371
1-Benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 161310533
4-Fluoro-2,6-bis[2-(3-iodo-4-pyridinyl)ethynyl]aniline
CID 163633026
1-Methyl-1'-phenyl-4,4'-bipyridinium bis(trifluoromethanesulfonyl)mide
CID 171380329
4-Fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide
CID 139052223
1,3-bis(4-ethynyl-N-methyl-3-iodopyridinium)benzene bis(perrhenate)
CID 139185700
4-Fluoro-2,6-bis[2-(3-iodo-1-octylpyridin-1-ium-4-yl)ethynyl]aniline diiodide
CID 168302793
1-Methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
CID 11318572

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) (CID 139052220) is 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) is C[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)?
The InChIKey is FKTLSTDPMORYKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15FI2N3.2CHF3O3S/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;2*2-1(3,4)8(5,6)7/h7-14,26H,1-2H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)?
4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) has a molecular weight of 893.33 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139052220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).