4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile

C33H22FN2O2+ — CID 170152360

IUPAC4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c23)cc1F
InChIInChI=1S/C33H22FN2O2/c1-18-8-11-25-31-21(16-35)10-12-22(20-9-13-24-23-6-4-5-7-28(23)37-29(24)14-20)32(31)38-33(25)30(18)27-15-26(34)19(2)17-36(27)3/h4-15,17H,1-3H3/q+1
InChIKeyYXDWICODFQAILI-UHFFFAOYSA-N
MW497.55 g/mol
LogP8.27
Rot. Bonds2

About 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile

4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile (PubChem CID 170152360) has the molecular formula C33H22FN2O2+ and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
PubChem CID170152360
Molecular FormulaC33H22FN2O2+
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC Name4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c23)cc1F
InChIInChI=1S/C33H22FN2O2/c1-18-8-11-25-31-21(16-35)10-12-22(20-9-13-24-23-6-4-5-7-28(23)37-29(24)14-20)32(31)38-33(25)30(18)27-15-26(34)19(2)17-36(27)3/h4-15,17H,1-3H3/q+1
InChIKeyYXDWICODFQAILI-UHFFFAOYSA-N
XLogP8.27
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 58.27
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

5-(4,5,7,7-Tetramethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine-2-carbonitrile
CID 44126922
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
8-[4-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123545490
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
8-[5-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123743808
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
8-[3-(4-Cyclopentylphenyl)-5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123824624
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile (CID 170152360) is 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c23)cc1F.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The InChIKey is YXDWICODFQAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN2O2/c1-18-8-11-25-31-21(16-35)10-12-22(20-9-13-24-23-6-4-5-7-28(23)37-29(24)14-20)32(31)38-33(25)30(18)27-15-26(34)19(2)17-36(27)3/h4-15,17H,1-3H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile has a molecular weight of 497.55 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 170152360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).