2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C30H27FNO+ — CID 167357350

IUPAC2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3cc(F)c(-c4ccc5c(c4)CC(C)(C)C5)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H27FNO/c1-18-8-11-22-24-14-23(19-9-10-20-16-30(2,3)17-21(20)13-19)25(31)15-27(24)33-29(22)28(18)26-7-5-6-12-32(26)4/h5-15H,16-17H2,1-4H3/q+1
InChIKeyMEUBLSFOEMNBJM-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.32
Rot. Bonds2

About 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167357350) has the molecular formula C30H27FNO+ and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID167357350
Molecular FormulaC30H27FNO+
Molecular Weight436.55 g/mol
Exact Mass436.21
IUPAC Name2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3cc(F)c(-c4ccc5c(c4)CC(C)(C)C5)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H27FNO/c1-18-8-11-22-24-14-23(19-9-10-20-16-30(2,3)17-21(20)13-19)25(31)15-27(24)33-29(22)28(18)26-7-5-6-12-32(26)4/h5-15H,16-17H2,1-4H3/q+1
InChIKeyMEUBLSFOEMNBJM-UHFFFAOYSA-N
XLogP7.32
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[6-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-2-methyldibenzofuran-1-yl]-1-methylpyridin-1-ium
CID 167357344
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 167357324
5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
CID 166051306
2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050976
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051369

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 167357350) is 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3cc(F)c(-c4ccc5c(c4)CC(C)(C)C5)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is MEUBLSFOEMNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO/c1-18-8-11-22-24-14-23(19-9-10-20-16-30(2,3)17-21(20)13-19)25(31)15-27(24)33-29(22)28(18)26-7-5-6-12-32(26)4/h5-15H,16-17H2,1-4H3/q+1.
What are the key properties of 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 436.55 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167357350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).