2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

C28H23N2O+ — CID 170253396

IUPAC2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc(-c2cc(C#N)c3oc4c(-c5cccc[n+]5C)c(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C28H23N2O/c1-17-8-10-22(19(3)13-17)20-14-21(16-29)27-24(15-20)23-11-9-18(2)26(28(23)31-27)25-7-5-6-12-30(25)4/h5-15H,1-4H3/q+1
InChIKeyAQFAMDWXKAUBNR-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.54
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 170253396) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID170253396
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc(-c2cc(C#N)c3oc4c(-c5cccc[n+]5C)c(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C28H23N2O/c1-17-8-10-22(19(3)13-17)20-14-21(16-29)27-24(15-20)23-11-9-18(2)26(28(23)31-27)25-7-5-6-12-30(25)4/h5-15H,1-4H3/q+1
InChIKeyAQFAMDWXKAUBNR-UHFFFAOYSA-N
XLogP6.54
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 170253396) is 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1ccc(-c2cc(C#N)c3oc4c(-c5cccc[n+]5C)c(C)ccc4c3c2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is AQFAMDWXKAUBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-8-10-22(19(3)13-17)20-14-21(16-29)27-24(15-20)23-11-9-18(2)26(28(23)31-27)25-7-5-6-12-30(25)4/h5-15H,1-4H3/q+1.
What are the key properties of 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170253396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).