2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H23N2O+ — CID 154615938

IUPAC2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C28H23N2O/c1-17-9-11-20(19(3)16-17)21-13-14-23-22-12-10-18(2)25(24-8-6-7-15-30(24)5)27(22)31-28(23)26(21)29-4/h6-16H,1-3,5H3/q+1
InChIKeyKYTDOTDBLQZXOZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP7.22
Rot. Bonds2

About 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154615938) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID154615938
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2ccc(C)cc2C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C28H23N2O/c1-17-9-11-20(19(3)16-17)21-13-14-23-22-12-10-18(2)25(24-8-6-7-15-30(24)5)27(22)31-28(23)26(21)29-4/h6-16H,1-3,5H3/q+1
InChIKeyKYTDOTDBLQZXOZ-UHFFFAOYSA-N
XLogP7.22
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium 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

2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170253396
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154615938) is 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2ccc(C)cc2C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is KYTDOTDBLQZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-9-11-20(19(3)16-17)21-13-14-23-22-12-10-18(2)25(24-8-6-7-15-30(24)5)27(22)31-28(23)26(21)29-4/h6-16H,1-3,5H3/q+1.
What are the key properties of 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 403.51 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154615938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).