4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C32H21FN3O+ — CID 168794143

IUPAC4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1c(F)cc2c(oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H21FN3O/c1-19-25(33)17-24-23-15-14-20(18-34)30(32(23)37-31(24)29(19)28-13-7-8-16-35(28)2)36-26-11-5-3-9-21(26)22-10-4-6-12-27(22)36/h3-17H,1-2H3/q+1
InChIKeyFZJZDJCHVFECNR-UHFFFAOYSA-N
MW482.54 g/mol
LogP7.49
Rot. Bonds2

About 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 168794143) has the molecular formula C32H21FN3O+ and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID168794143
Molecular FormulaC32H21FN3O+
Molecular Weight482.54 g/mol
Exact Mass482.17
IUPAC Name4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1c(F)cc2c(oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H21FN3O/c1-19-25(33)17-24-23-15-14-20(18-34)30(32(23)37-31(24)29(19)28-13-7-8-16-35(28)2)36-26-11-5-3-9-21(26)22-10-4-6-12-27(22)36/h3-17H,1-2H3/q+1
InChIKeyFZJZDJCHVFECNR-UHFFFAOYSA-N
XLogP7.49
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile
CID 168794174
4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 168794128
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 168794143) is 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1c(F)cc2c(oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is FZJZDJCHVFECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN3O/c1-19-25(33)17-24-23-15-14-20(18-34)30(32(23)37-31(24)29(19)28-13-7-8-16-35(28)2)36-26-11-5-3-9-21(26)22-10-4-6-12-27(22)36/h3-17H,1-2H3/q+1.
What are the key properties of 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-8-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 168794143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).