2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium

C26H19N2O+ — CID 154615342

IUPAC2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C26H19N2O/c1-17-9-12-22-21-13-11-20(27-2)15-24(21)29-26(22)25(17)23-14-10-19(16-28(23)3)18-7-5-4-6-8-18/h4-16H,1,3H3/q+1
InChIKeyQNJALIMMYDAAEM-UHFFFAOYSA-N
MW375.45 g/mol
LogP6.60
Rot. Bonds2

About 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium

2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium (PubChem CID 154615342) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
PubChem CID154615342
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C26H19N2O/c1-17-9-12-22-21-13-11-20(27-2)15-24(21)29-26(22)25(17)23-14-10-19(16-28(23)3)18-7-5-4-6-8-18/h4-16H,1,3H3/q+1
InChIKeyQNJALIMMYDAAEM-UHFFFAOYSA-N
XLogP6.60
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.60
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-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-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

5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 171723653
2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium (CID 154615342) is 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium is [C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)c[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium?
The InChIKey is QNJALIMMYDAAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-17-9-12-22-21-13-11-20(27-2)15-24(21)29-26(22)25(17)23-14-10-19(16-28(23)3)18-7-5-4-6-8-18/h4-16H,1,3H3/q+1.
What are the key properties of 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium?
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium has a molecular weight of 375.45 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium is sourced from PubChem (CID 154615342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).