4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C31H31FNO+ — CID 123231826

IUPAC4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2cc(C(C)C)c(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-13-14-33(6)27(17-21)29-20(5)11-12-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyRISRFKNTEQLXNI-UHFFFAOYSA-N
MW452.59 g/mol
LogP8.44
Rot. Bonds4

About 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123231826) has the molecular formula C31H31FNO+ and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123231826
Molecular FormulaC31H31FNO+
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2cc(C(C)C)c(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-13-14-33(6)27(17-21)29-20(5)11-12-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyRISRFKNTEQLXNI-UHFFFAOYSA-N
XLogP8.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123231826) is 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cc(-c2cc(C(C)C)c(F)c(C(C)C)c2)cc[n+]1C.
What is the InChIKey of 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is RISRFKNTEQLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-13-14-33(6)27(17-21)29-20(5)11-12-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1.
What are the key properties of 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 452.59 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123231826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).