2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H21N2O+ — CID 154615420

IUPAC2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccc(C)cc3)c12
InChIInChI=1S/C27H21N2O/c1-17-11-13-19(14-12-17)21-16-18(2)24(23-10-5-6-15-29(23)4)27-25(21)20-8-7-9-22(28-3)26(20)30-27/h5-16H,1-2,4H3/q+1
InChIKeyAJQHKOURHFYYIE-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.91
Rot. Bonds2

About 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154615420) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID154615420
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccc(C)cc3)c12
InChIInChI=1S/C27H21N2O/c1-17-11-13-19(14-12-17)21-16-18(2)24(23-10-5-6-15-29(23)4)27-25(21)20-8-7-9-22(28-3)26(20)30-27/h5-16H,1-2,4H3/q+1
InChIKeyAJQHKOURHFYYIE-UHFFFAOYSA-N
XLogP6.91
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.91
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'}

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Related Compounds

2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(4-fluoro-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615904
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778816
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167

Frequently Asked Questions

What is the IUPAC name of 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154615420) is 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1cccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccc(C)cc3)c12.
What is the InChIKey of 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is AJQHKOURHFYYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-11-13-19(14-12-17)21-16-18(2)24(23-10-5-6-15-29(23)4)27-25(21)20-8-7-9-22(28-3)26(20)30-27/h5-16H,1-2,4H3/q+1.
What are the key properties of 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 389.48 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154615420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).