1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

C24H16F6N2O2+2 — CID 122484704

IUPAC1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)33-21-7-3-1-5-19(21)31-13-9-17(10-14-31)18-11-15-32(16-12-18)20-6-2-4-8-22(20)34-24(28,29)30/h1-16H/q+2
InChIKeyFLBRGDVYSHKLHC-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.70
Rot. Bonds5

About 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122484704) has the molecular formula C24H16F6N2O2+2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122484704
Molecular FormulaC24H16F6N2O2+2
Molecular Weight478.39 g/mol
Exact Mass478.11
IUPAC Name1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)33-21-7-3-1-5-19(21)31-13-9-17(10-14-31)18-11-15-32(16-12-18)20-6-2-4-8-22(20)34-24(28,29)30/h1-16H/q+2
InChIKeyFLBRGDVYSHKLHC-UHFFFAOYSA-N
XLogP5.70
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 142546618
CID 142546618
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-(trifluoromethoxy)benzenethiolate
CID 6933712
trimethyl-[2-(trifluoromethoxy)phenyl]silane
CID 84820201
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
1-fluoro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 46313769
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122484704) is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is FLBRGDVYSHKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O2/c25-23(26,27)33-21-7-3-1-5-19(21)31-13-9-17(10-14-31)18-11-15-32(16-12-18)20-6-2-4-8-22(20)34-24(28,29)30/h1-16H/q+2.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 478.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122484704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).