1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium

C25H20NO+ — CID 123854314

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C25H20NO/c1-17-12-13-21-20-10-6-7-11-23(20)27-25(21)24(17)22-16-19(14-15-26(22)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1
InChIKeyXZVGGQPUFZOVLB-UHFFFAOYSA-N
MW350.44 g/mol
LogP6.05
Rot. Bonds2

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium (PubChem CID 123854314) has the molecular formula C25H20NO+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
PubChem CID123854314
Molecular FormulaC25H20NO+
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C25H20NO/c1-17-12-13-21-20-10-6-7-11-23(20)27-25(21)24(17)22-16-19(14-15-26(22)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1
InChIKeyXZVGGQPUFZOVLB-UHFFFAOYSA-N
XLogP6.05
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 56.05
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-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 169301286
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium (CID 123854314) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium?
The InChIKey is XZVGGQPUFZOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NO/c1-17-12-13-21-20-10-6-7-11-23(20)27-25(21)24(17)22-16-19(14-15-26(22)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium has a molecular weight of 350.44 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium is sourced from PubChem (CID 123854314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).