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

C36H31N2O+ — CID 164849476

IUPAC6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccc(C(C)C)cc5)c4)c(C#N)ccc23)c1
InChIInChI=1S/C36H31N2O/c1-22(2)25-10-12-26(13-11-25)27-7-6-8-28(20-27)34-29(21-37)14-16-31-30-15-9-24(4)33(35(30)39-36(31)34)32-19-23(3)17-18-38(32)5/h6-20,22H,1-5H3/q+1
InChIKeyXBVKLZHFVWNYGC-UHFFFAOYSA-N
MW507.66 g/mol
LogP9.02
Rot. Bonds4

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

6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 164849476) has the molecular formula C36H31N2O+ and a molecular weight of 507.66 g/mol. Its IUPAC name is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID164849476
Molecular FormulaC36H31N2O+
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC Name6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccc(C(C)C)cc5)c4)c(C#N)ccc23)c1
InChIInChI=1S/C36H31N2O/c1-22(2)25-10-12-26(13-11-25)27-7-6-8-28(20-27)34-29(21-37)14-16-31-30-15-9-24(4)33(35(30)39-36(31)34)32-19-23(3)17-18-38(32)5/h6-20,22H,1-5H3/q+1
InChIKeyXBVKLZHFVWNYGC-UHFFFAOYSA-N
XLogP9.02
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 59.02
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-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
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
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
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
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
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
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
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
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 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile (CID 164849476) is 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccc(C(C)C)cc5)c4)c(C#N)ccc23)c1.
What is the InChIKey of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is XBVKLZHFVWNYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O/c1-22(2)25-10-12-26(13-11-25)27-7-6-8-28(20-27)34-29(21-37)14-16-31-30-15-9-24(4)33(35(30)39-36(31)34)32-19-23(3)17-18-38(32)5/h6-20,22H,1-5H3/q+1.
What are the key properties of 6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile?
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 9.02, 4 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-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).