6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile

C34H27N2O+ — CID 164849242

IUPAC6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)cc(C)c3c2oc2c(-c4cccc(-c5ccccc5)c4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C34H27N2O/c1-21-13-16-29(36(4)20-21)31-23(3)17-22(2)30-28-15-14-27(19-35)32(33(28)37-34(30)31)26-12-8-11-25(18-26)24-9-6-5-7-10-24/h5-18,20H,1-4H3/q+1
InChIKeyCTUGASSYSAONGL-UHFFFAOYSA-N
MW479.60 g/mol
LogP8.21
Rot. Bonds3

About 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile

6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 164849242) has the molecular formula C34H27N2O+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID164849242
Molecular FormulaC34H27N2O+
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc(-c2c(C)cc(C)c3c2oc2c(-c4cccc(-c5ccccc5)c4)c(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C34H27N2O/c1-21-13-16-29(36(4)20-21)31-23(3)17-22(2)30-28-15-14-27(19-35)32(33(28)37-34(30)31)26-12-8-11-25(18-26)24-9-6-5-7-10-24/h5-18,20H,1-4H3/q+1
InChIKeyCTUGASSYSAONGL-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-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile (CID 164849242) is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile is Cc1ccc(-c2c(C)cc(C)c3c2oc2c(-c4cccc(-c5ccccc5)c4)c(C#N)ccc23)[n+](C)c1.
What is the InChIKey of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is CTUGASSYSAONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2O/c1-21-13-16-29(36(4)20-21)31-23(3)17-22(2)30-28-15-14-27(19-35)32(33(28)37-34(30)31)26-12-8-11-25(18-26)24-9-6-5-7-10-24/h5-18,20H,1-4H3/q+1.
What are the key properties of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile?
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)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-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).