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

C28H23N2O+ — CID 162505967

IUPAC6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c(C)cc(C#N)c3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C28H23N2O/c1-17-12-13-30(4)23(14-17)25-18(2)10-11-22-26-21(16-29)15-19(3)24(28(26)31-27(22)25)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1/i5D,6D,7D,8D,9D
InChIKeyWYERHSPURPWKDM-CFEWMVNUSA-N
MW408.54 g/mol
LogP6.54
Rot. Bonds2

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

6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile (PubChem CID 162505967) has the molecular formula C28H23N2O+ and a molecular weight of 408.54 g/mol. Its IUPAC name is 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
PubChem CID162505967
Molecular FormulaC28H23N2O+
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c(C)cc(C#N)c3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C28H23N2O/c1-17-12-13-30(4)23(14-17)25-18(2)10-11-22-26-21(16-29)15-19(3)24(28(26)31-27(22)25)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1/i5D,6D,7D,8D,9D
InChIKeyWYERHSPURPWKDM-CFEWMVNUSA-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 ≤ 500408.54
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

4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 146694721
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?
The IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile (CID 162505967) is 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile is [2H]c1c([2H])c([2H])c(-c2c(C)cc(C#N)c3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c([2H])c1[2H].
What is the InChIKey of 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?
The InChIKey is WYERHSPURPWKDM-CFEWMVNUSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-12-13-30(4)23(14-17)25-18(2)10-11-22-26-21(16-29)15-19(3)24(28(26)31-27(22)25)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1/i5D,6D,7D,8D,9D.
What are the key properties of 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile has a molecular weight of 408.54 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 6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 162505967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).