4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole

C31H20F3N2O+ — CID 168794128

IUPAC4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
SMILESCc1ccc2c(oc3c(-n4c5cccc(F)c5c5c(F)cccc54)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H20F3N2O/c1-17-12-13-18-19-14-15-22(34)29(31(19)37-30(18)26(17)23-9-3-4-16-35(23)2)36-24-10-5-7-20(32)27(24)28-21(33)8-6-11-25(28)36/h3-16H,1-2H3/q+1
InChIKeyYOBHWSVXYLGVGR-UHFFFAOYSA-N
MW493.51 g/mol
LogP7.90
Rot. Bonds2

About 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole

4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole (PubChem CID 168794128) has the molecular formula C31H20F3N2O+ and a molecular weight of 493.51 g/mol. Its IUPAC name is 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole.

Molecular Properties

Compound Name4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
PubChem CID168794128
Molecular FormulaC31H20F3N2O+
Molecular Weight493.51 g/mol
Exact Mass493.15
IUPAC Name4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
SMILESCc1ccc2c(oc3c(-n4c5cccc(F)c5c5c(F)cccc54)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H20F3N2O/c1-17-12-13-18-19-14-15-22(34)29(31(19)37-30(18)26(17)23-9-3-4-16-35(23)2)36-24-10-5-7-20(32)27(24)28-21(33)8-6-11-25(28)36/h3-16H,1-2H3/q+1
InChIKeyYOBHWSVXYLGVGR-UHFFFAOYSA-N
XLogP7.90
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole with MolForge

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Related Compounds

2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
CID 166051451
9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile
CID 168794174
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The IUPAC name of 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole (CID 168794128) is 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole.
What is the SMILES notation for 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The canonical SMILES for 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole is Cc1ccc2c(oc3c(-n4c5cccc(F)c5c5c(F)cccc54)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The InChIKey is YOBHWSVXYLGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3N2O/c1-17-12-13-18-19-14-15-22(34)29(31(19)37-30(18)26(17)23-9-3-4-16-35(23)2)36-24-10-5-7-20(32)27(24)28-21(33)8-6-11-25(28)36/h3-16H,1-2H3/q+1.
What are the key properties of 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole has a molecular weight of 493.51 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 168794128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).