7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile

C33H25N2O+ — CID 164849721

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(-c2c(C#N)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c1
InChIInChI=1S/C33H25N2O/c1-21-17-25(23-9-5-4-6-10-23)19-26(18-21)31-24(20-34)13-15-28-27-14-12-22(2)30(32(27)36-33(28)31)29-11-7-8-16-35(29)3/h4-19H,1-3H3/q+1/i1D3
InChIKeyNMZDREBETOCHGT-FIBGUPNXSA-N
MW468.59 g/mol
LogP7.90
Rot. Bonds4

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 164849721) has the molecular formula C33H25N2O+ and a molecular weight of 468.59 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
PubChem CID164849721
Molecular FormulaC33H25N2O+
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(-c2c(C#N)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c1
InChIInChI=1S/C33H25N2O/c1-21-17-25(23-9-5-4-6-10-23)19-26(18-21)31-24(20-34)13-15-28-27-14-12-22(2)30(32(27)36-33(28)31)29-11-7-8-16-35(29)3/h4-19H,1-3H3/q+1/i1D3
InChIKeyNMZDREBETOCHGT-FIBGUPNXSA-N
XLogP7.90
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.90
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-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
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
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
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
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-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile (CID 164849721) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(-c2c(C#N)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c1.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile?
The InChIKey is NMZDREBETOCHGT-FIBGUPNXSA-N. The full InChI is InChI=1S/C33H25N2O/c1-21-17-25(23-9-5-4-6-10-23)19-26(18-21)31-24(20-34)13-15-28-27-14-12-22(2)30(32(27)36-33(28)31)29-11-7-8-16-35(29)3/h4-19H,1-3H3/q+1/i1D3.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 468.59 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).