2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium

C26H22NO+ — CID 147431002

IUPAC2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C26H22NO/c1-17-12-13-22-21-11-7-8-18(2)25(21)28-26(22)24(17)23-16-20(14-15-27(23)3)19-9-5-4-6-10-19/h4-16H,1-3H3/q+1
InChIKeyUWSCUZCOPUDQGY-UHFFFAOYSA-N
MW364.47 g/mol
LogP6.36
Rot. Bonds2

About 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium

2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium (PubChem CID 147431002) has the molecular formula C26H22NO+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
PubChem CID147431002
Molecular FormulaC26H22NO+
Molecular Weight364.47 g/mol
Exact Mass364.17
IUPAC Name2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C26H22NO/c1-17-12-13-22-21-11-7-8-18(2)25(21)28-26(22)24(17)23-16-20(14-15-27(23)3)19-9-5-4-6-10-19/h4-16H,1-3H3/q+1
InChIKeyUWSCUZCOPUDQGY-UHFFFAOYSA-N
XLogP6.36
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 56.36
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

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-yl]germane
CID 167357536
7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 160576700
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The IUPAC name of 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium (CID 147431002) is 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium.
What is the SMILES notation for 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The canonical SMILES for 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium is Cc1ccc2c(oc3c(C)cccc32)c1-c1cc(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The InChIKey is UWSCUZCOPUDQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NO/c1-17-12-13-22-21-11-7-8-18(2)25(21)28-26(22)24(17)23-16-20(14-15-27(23)3)19-9-5-4-6-10-19/h4-16H,1-3H3/q+1.
What are the key properties of 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium has a molecular weight of 364.47 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium is sourced from PubChem (CID 147431002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).