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

C33H25N2O+ — CID 164849164

IUPAC1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H25N2O/c1-21-12-17-27-29-22(2)19-26(20-34)31(25-15-13-24(14-16-25)23-9-5-4-6-10-23)33(29)36-32(27)30(21)28-11-7-8-18-35(28)3/h4-19H,1-3H3/q+1
InChIKeyTVSFJQPDLNVLMK-UHFFFAOYSA-N
MW465.58 g/mol
LogP7.90
Rot. Bonds3

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

1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 164849164) has the molecular formula C33H25N2O+ and a molecular weight of 465.58 g/mol. Its IUPAC name is 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID164849164
Molecular FormulaC33H25N2O+
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H25N2O/c1-21-12-17-27-29-22(2)19-26(20-34)31(25-15-13-24(14-16-25)23-9-5-4-6-10-23)33(29)36-32(27)30(21)28-11-7-8-18-35(28)3/h4-19H,1-3H3/q+1
InChIKeyTVSFJQPDLNVLMK-UHFFFAOYSA-N
XLogP7.90
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
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-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
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
4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043379
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 164849164) is 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)cc(C)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is TVSFJQPDLNVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2O/c1-21-12-17-27-29-22(2)19-26(20-34)31(25-15-13-24(14-16-25)23-9-5-4-6-10-23)33(29)36-32(27)30(21)28-11-7-8-18-35(28)3/h4-19H,1-3H3/q+1.
What are the key properties of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 465.58 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).