3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)

C24H16F6I2N2O6S2 — CID 139052222

IUPAC3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#Cc2cccc(C#Cc3cc[n+](C)cc3I)c2)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16I2N2.2CHF3O3S/c1-25-12-10-19(21(23)15-25)8-6-17-4-3-5-18(14-17)7-9-20-11-13-26(2)16-22(20)24;2*2-1(3,4)8(5,6)7/h3-5,10-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMDNMDQBDCPJSHI-UHFFFAOYSA-L
MW860.33 g/mol
LogP3.45
Rot. Bonds

About 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)

3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139052222) has the molecular formula C24H16F6I2N2O6S2 and a molecular weight of 860.33 g/mol. Its IUPAC name is 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139052222
Molecular FormulaC24H16F6I2N2O6S2
Molecular Weight860.33 g/mol
Exact Mass859.84
IUPAC Name3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#Cc2cccc(C#Cc3cc[n+](C)cc3I)c2)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16I2N2.2CHF3O3S/c1-25-12-10-19(21(23)15-25)8-6-17-4-3-5-18(14-17)7-9-20-11-13-26(2)16-22(20)24;2*2-1(3,4)8(5,6)7/h3-5,10-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMDNMDQBDCPJSHI-UHFFFAOYSA-L
XLogP3.45
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-Methyl-1-[5-[3-[5-(4-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 44435524
Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
1-Benzylpyridinium bistriflimide
CID 129862017
Bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 139148181
4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 139039420
4-Fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline;bis(trifluoromethanesulfonate)
CID 139052220
4-Phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139132429
5,22-Dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 139185714
Bis([6-(pentafluoro-lambda6-sulfanyl)-3-pyridinyl]-(2,4,6-trimethylphenyl)iodanium);bis(trifluoromethanesulfonate)
CID 139187545
Bis(bis(trifluoromethylsulfonyl)azanide);bis(1-[difluoro-(4-methylphenyl)methyl]pyridin-1-ium)
CID 168336062
silver;bis(4-[(E)-2-phenylethenyl]pyridine);trifluoromethanesulfonate
CID 168350256

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 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) is 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate) is C[n+]1ccc(C#Cc2cccc(C#Cc3cc[n+](C)cc3I)c2)c(I)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is MDNMDQBDCPJSHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H16I2N2.2CHF3O3S/c1-25-12-10-19(21(23)15-25)8-6-17-4-3-5-18(14-17)7-9-20-11-13-26(2)16-22(20)24;2*2-1(3,4)8(5,6)7/h3-5,10-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)?
3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 860.33 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139052222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).