6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile

C34H27N2O+ — CID 164849912

IUPAC6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C)cc[n+]5C)c(C)ccc34)cc2)c1
InChIInChI=1S/C34H27N2O/c1-21-6-5-7-26(18-21)24-9-11-25(12-10-24)32-27(20-35)13-15-29-28-14-8-23(3)31(33(28)37-34(29)32)30-19-22(2)16-17-36(30)4/h5-19H,1-4H3/q+1
InChIKeyNYTXFLVVHILOSN-UHFFFAOYSA-N
MW479.60 g/mol
LogP8.21
Rot. Bonds3

About 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 164849912) has the molecular formula C34H27N2O+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID164849912
Molecular FormulaC34H27N2O+
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C)cc[n+]5C)c(C)ccc34)cc2)c1
InChIInChI=1S/C34H27N2O/c1-21-6-5-7-26(18-21)24-9-11-25(12-10-24)32-27(20-35)13-15-29-28-14-8-23(3)31(33(28)37-34(29)32)30-19-22(2)16-17-36(30)4/h5-19H,1-4H3/q+1
InChIKeyNYTXFLVVHILOSN-UHFFFAOYSA-N
XLogP8.21
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 58.21
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

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849427
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 164849788
4-[4-(3-tert-butylphenyl)phenyl]-6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 164849922
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile (CID 164849912) is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile is Cc1cccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C)cc[n+]5C)c(C)ccc34)cc2)c1.
What is the InChIKey of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is NYTXFLVVHILOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2O/c1-21-6-5-7-26(18-21)24-9-11-25(12-10-24)32-27(20-35)13-15-29-28-14-8-23(3)31(33(28)37-34(29)32)30-19-22(2)16-17-36(30)4/h5-19H,1-4H3/q+1.
What are the key properties of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile?
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 479.60 g/mol, XLogP of 8.21, 3 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)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).