1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

C40H28F6N2O6S3 — CID 139143959

IUPAC1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccc(-[n+]4ccccc4)cc3)sc(-c3ccc(-[n+]4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C38H28N2S.2CHF3O3S/c1-5-13-29(14-6-1)35-36(30-15-7-2-8-16-30)38(32-19-23-34(24-20-32)40-27-11-4-12-28-40)41-37(35)31-17-21-33(22-18-31)39-25-9-3-10-26-39;2*2-1(3,4)8(5,6)7/h1-28H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHTVHAMSBANXRHO-UHFFFAOYSA-L
MW842.86 g/mol
LogP9.07
Rot. Bonds6

About 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139143959) has the molecular formula C40H28F6N2O6S3 and a molecular weight of 842.86 g/mol. Its IUPAC name is 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139143959
Molecular FormulaC40H28F6N2O6S3
Molecular Weight842.86 g/mol
Exact Mass842.10
IUPAC Name1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccc(-[n+]4ccccc4)cc3)sc(-c3ccc(-[n+]4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C38H28N2S.2CHF3O3S/c1-5-13-29(14-6-1)35-36(30-15-7-2-8-16-30)38(32-19-23-34(24-20-32)40-27-11-4-12-28-40)41-37(35)31-17-21-33(22-18-31)39-25-9-3-10-26-39;2*2-1(3,4)8(5,6)7/h1-28H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHTVHAMSBANXRHO-UHFFFAOYSA-L
XLogP9.07
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.86
LogP ≤ 59.07
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

N-methyl-N-[2-phenyl-4-[4-(3-phenylpropyl)-1-piperidyl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide
CID 489308
4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide
CID 162671326
4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate
CID 155551440
4-(5-(4-(Dihexylamino)phenyl)thiophen-2-yl)-1-methylpyridinium trifluoromethanesulfonate
CID 87095465
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
1-[4-[3,4-Diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139143958
[Triphenyl-(2-thiophen-3-yl-4-pyridinyl)-lambda5-phosphanyl] trifluoromethanesulfonate
CID 162404874
Trifluoromethanesulfonate;triphenyl-(2-thiophen-3-yl-4-pyridinyl)phosphanium
CID 176431567
5-[6-Methyl-4-(4-trifluoromethyl-phenyl)-[2,4']bipyridinyl-2'-yl]-thiophene-2-sulfonic acid amide
CID 24759870
5-[3-[6-Methyl-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]phenyl]thiophene-2-sulfonamide
CID 25097446
2-[3-Fluoro-4-[[2-fluoro-4-[3-(4-fluorophenyl)-2-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-3-(4-fluorophenyl)pyridine
CID 69879569
2-[3-Fluoro-4-[[2-fluoro-4-[3-(3-fluorophenyl)-2-pyridinyl]phenyl]methylsulfonylmethyl]phenyl]-3-(3-fluorophenyl)pyridine
CID 69880624

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (CID 139143959) is 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccc(-[n+]4ccccc4)cc3)sc(-c3ccc(-[n+]4ccccc4)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is HTVHAMSBANXRHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H28N2S.2CHF3O3S/c1-5-13-29(14-6-1)35-36(30-15-7-2-8-16-30)38(32-19-23-34(24-20-32)40-27-11-4-12-28-40)41-37(35)31-17-21-33(22-18-31)39-25-9-3-10-26-39;2*2-1(3,4)8(5,6)7/h1-28H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 842.86 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)thiophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139143959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).