2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium

C29H27FNO+ — CID 153464844

IUPAC2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1ccc(-c2c(F)ccc3c2oc2c(-c4cc(C(C)C)cc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C29H27FNO/c1-17(2)21-14-15-31(5)25(16-21)26-19(4)8-11-22-23-12-13-24(30)27(29(23)32-28(22)26)20-9-6-18(3)7-10-20/h6-17H,1-5H3/q+1
InChIKeyPRRZWPVWCGVTMV-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.62
Rot. Bonds3

About 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 153464844) has the molecular formula C29H27FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID153464844
Molecular FormulaC29H27FNO+
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Name2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1ccc(-c2c(F)ccc3c2oc2c(-c4cc(C(C)C)cc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C29H27FNO/c1-17(2)21-14-15-31(5)25(16-21)26-19(4)8-11-22-23-12-13-24(30)27(29(23)32-28(22)26)20-9-6-18(3)7-10-20/h6-17H,1-5H3/q+1
InChIKeyPRRZWPVWCGVTMV-UHFFFAOYSA-N
XLogP7.62
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
CID 164849301
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 166038438
7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849427

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium (CID 153464844) is 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1ccc(-c2c(F)ccc3c2oc2c(-c4cc(C(C)C)cc[n+]4C)c(C)ccc23)cc1.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is PRRZWPVWCGVTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-17(2)21-14-15-31(5)25(16-21)26-19(4)8-11-22-23-12-13-24(30)27(29(23)32-28(22)26)20-9-6-18(3)7-10-20/h6-17H,1-5H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153464844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).