2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C34H27FNO2+ — CID 166051552

IUPAC2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H27FNO2/c1-20-12-14-22-23-15-16-26(35)31(33(23)38-32(22)30(20)27-10-7-8-18-36(27)4)21-13-17-29-25(19-21)34(2,3)24-9-5-6-11-28(24)37-29/h5-19H,1-4H3/q+1
InChIKeyAUYZUQLKTUSHDI-UHFFFAOYSA-N
MW500.59 g/mol
LogP8.62
Rot. Bonds2

About 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051552) has the molecular formula C34H27FNO2+ and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051552
Molecular FormulaC34H27FNO2+
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H27FNO2/c1-20-12-14-22-23-15-16-26(35)31(33(23)38-32(22)30(20)27-10-7-8-18-36(27)4)21-13-17-29-25(19-21)34(2,3)24-9-5-6-11-28(24)37-29/h5-19H,1-4H3/q+1
InChIKeyAUYZUQLKTUSHDI-UHFFFAOYSA-N
XLogP8.62
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzosilin-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051944
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051276
3-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-9,9,10-trimethylacridine
CID 166051128
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-[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-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051552) is 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is AUYZUQLKTUSHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FNO2/c1-20-12-14-22-23-15-16-26(35)31(33(23)38-32(22)30(20)27-10-7-8-18-36(27)4)21-13-17-29-25(19-21)34(2,3)24-9-5-6-11-28(24)37-29/h5-19H,1-4H3/q+1.
What are the key properties of 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 500.59 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).