4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C32H21N2O2+ — CID 164849709

IUPAC4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H21N2O2/c1-19-10-13-24-25-15-12-21(18-33)30(32(25)36-31(24)29(19)26-8-5-6-16-34(26)2)20-11-14-23-22-7-3-4-9-27(22)35-28(23)17-20/h3-17H,1-2H3/q+1
InChIKeyWDTNPHQHTLJSGI-UHFFFAOYSA-N
MW465.53 g/mol
LogP7.82
Rot. Bonds2

About 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 164849709) has the molecular formula C32H21N2O2+ and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID164849709
Molecular FormulaC32H21N2O2+
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H21N2O2/c1-19-10-13-24-25-15-12-21(18-33)30(32(25)36-31(24)29(19)26-8-5-6-16-34(26)2)20-11-14-23-22-7-3-4-9-27(22)35-28(23)17-20/h3-17H,1-2H3/q+1
InChIKeyWDTNPHQHTLJSGI-UHFFFAOYSA-N
XLogP7.82
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043379
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558
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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 164849709) is 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is WDTNPHQHTLJSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N2O2/c1-19-10-13-24-25-15-12-21(18-33)30(32(25)36-31(24)29(19)26-8-5-6-16-34(26)2)20-11-14-23-22-7-3-4-9-27(22)35-28(23)17-20/h3-17H,1-2H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).