7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C29H25N2O+ — CID 162505969

IUPAC7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C#N)c3c2oc2c(-c4cc(C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H]
InChIInChI=1S/C29H25N2O/c1-17-14-24(31(5)16-20(17)4)25-18(2)13-19(3)26-27-22(15-30)11-12-23(28(27)32-29(25)26)21-9-7-6-8-10-21/h6-14,16H,1-5H3/q+1/i6D,7D,8D,9D,10D
InChIKeyTYGKMSMQDWEQNR-AITMVNPLSA-N
MW422.56 g/mol
LogP6.85
Rot. Bonds2

About 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 162505969) has the molecular formula C29H25N2O+ and a molecular weight of 422.56 g/mol. Its IUPAC name is 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID162505969
Molecular FormulaC29H25N2O+
Molecular Weight422.56 g/mol
Exact Mass422.23
IUPAC Name7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C#N)c3c2oc2c(-c4cc(C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H]
InChIInChI=1S/C29H25N2O/c1-17-14-24(31(5)16-20(17)4)25-18(2)13-19(3)26-27-22(15-30)11-12-23(28(27)32-29(25)26)21-9-7-6-8-10-21/h6-14,16H,1-5H3/q+1/i6D,7D,8D,9D,10D
InChIKeyTYGKMSMQDWEQNR-AITMVNPLSA-N
XLogP6.85
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-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

6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505788
6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505927
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505898
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140827762
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251327

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 162505969) is 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc(C#N)c3c2oc2c(-c4cc(C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H].
What is the InChIKey of 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is TYGKMSMQDWEQNR-AITMVNPLSA-N. The full InChI is InChI=1S/C29H25N2O/c1-17-14-24(31(5)16-20(17)4)25-18(2)13-19(3)26-27-22(15-30)11-12-23(28(27)32-29(25)26)21-9-7-6-8-10-21/h6-14,16H,1-5H3/q+1/i6D,7D,8D,9D,10D.
What are the key properties of 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 162505969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).