7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C28H23N2O+ — CID 162505753

IUPAC7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1C
InChIInChI=1S/C28H23N2O/c1-17-14-15-30(4)26(19(17)3)24-18(2)10-12-22-23-13-11-21(16-29)25(28(23)31-27(22)24)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1
InChIKeyHJQZBIFYXYXQJC-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.54
Rot. Bonds2

About 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 162505753) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID162505753
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1C
InChIInChI=1S/C28H23N2O/c1-17-14-15-30(4)26(19(17)3)24-18(2)10-12-22-23-13-11-21(16-29)25(28(23)31-27(22)24)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1
InChIKeyHJQZBIFYXYXQJC-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-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849329
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
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 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 162505753) is 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1C.
What is the InChIKey of 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is HJQZBIFYXYXQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-14-15-30(4)26(19(17)3)24-18(2)10-12-22-23-13-11-21(16-29)25(28(23)31-27(22)24)20-8-6-5-7-9-20/h5-15H,1-4H3/q+1.
What are the key properties of 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-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 7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 162505753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).