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

C23H17F3N2O+2 — CID 122471081

IUPAC1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H17F3N2O/c24-23(25,26)29-22-9-5-4-8-21(22)28-16-12-19(13-17-28)18-10-14-27(15-11-18)20-6-2-1-3-7-20/h1-17H/q+2
InChIKeyMFARMIQFMBOANV-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.81
Rot. Bonds4

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

1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122471081) has the molecular formula C23H17F3N2O+2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122471081
Molecular FormulaC23H17F3N2O+2
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1
InChIInChI=1S/C23H17F3N2O/c24-23(25,26)29-22-9-5-4-8-21(22)28-16-12-19(13-17-28)18-10-14-27(15-11-18)20-6-2-1-3-7-20/h1-17H/q+2
InChIKeyMFARMIQFMBOANV-UHFFFAOYSA-N
XLogP4.81
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122471081) is 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is MFARMIQFMBOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O/c24-23(25,26)29-22-9-5-4-8-21(22)28-16-12-19(13-17-28)18-10-14-27(15-11-18)20-6-2-1-3-7-20/h1-17H/q+2.
What are the key properties of 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 394.40 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122471081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).