9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

C32H23N2O+ — CID 164849771

IUPAC9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1c(-c2cccc[n+]2C)ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12
InChIInChI=1S/C32H23N2O/c1-21-26(28-10-6-7-19-34(28)2)17-18-29-30(21)27-16-15-25(20-33)31(32(27)35-29)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-19H,1-2H3/q+1
InChIKeySQDMWFKCEOZYOD-UHFFFAOYSA-N
MW451.55 g/mol
LogP7.59
Rot. Bonds3

About 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 164849771) has the molecular formula C32H23N2O+ and a molecular weight of 451.55 g/mol. Its IUPAC name is 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID164849771
Molecular FormulaC32H23N2O+
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1c(-c2cccc[n+]2C)ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12
InChIInChI=1S/C32H23N2O/c1-21-26(28-10-6-7-19-34(28)2)17-18-29-30(21)27-16-15-25(20-33)31(32(27)35-29)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-19H,1-2H3/q+1
InChIKeySQDMWFKCEOZYOD-UHFFFAOYSA-N
XLogP7.59
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 57.59
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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
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-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 164849771) is 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is Cc1c(-c2cccc[n+]2C)ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c12.
What is the InChIKey of 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is SQDMWFKCEOZYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N2O/c1-21-26(28-10-6-7-19-34(28)2)17-18-29-30(21)27-16-15-25(20-33)31(32(27)35-29)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-19H,1-2H3/q+1.
What are the key properties of 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).