2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium

C26H20F2NO+ — CID 153464385

IUPAC2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2cc(F)cc(F)c23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C26H20F2NO/c1-15-9-10-19-25-21(28)12-18(27)13-23(25)30-26(19)24(15)22-11-16(2)20(14-29(22)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1
InChIKeyHWPOPGQCNZBPBK-UHFFFAOYSA-N
MW400.45 g/mol
LogP6.64
Rot. Bonds2

About 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium (PubChem CID 153464385) has the molecular formula C26H20F2NO+ and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
PubChem CID153464385
Molecular FormulaC26H20F2NO+
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2cc(F)cc(F)c23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C26H20F2NO/c1-15-9-10-19-25-21(28)12-18(27)13-23(25)30-26(19)24(15)22-11-16(2)20(14-29(22)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1
InChIKeyHWPOPGQCNZBPBK-UHFFFAOYSA-N
XLogP6.64
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
CID 158757857
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
CID 164778803
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849314
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 171723653

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium (CID 153464385) is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2cc(F)cc(F)c23)[n+](C)cc1-c1ccccc1.
What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium?
The InChIKey is HWPOPGQCNZBPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2NO/c1-15-9-10-19-25-21(28)12-18(27)13-23(25)30-26(19)24(15)22-11-16(2)20(14-29(22)3)17-7-5-4-6-8-17/h4-14H,1-3H3/q+1.
What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium?
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium has a molecular weight of 400.45 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium is sourced from PubChem (CID 153464385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).