2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium

C21H17N2Se+ — CID 154616221

IUPAC2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c([se]c3c(-c4cccc[n+]4C)c(C)ccc32)c1C
InChIInChI=1S/C21H17N2Se/c1-13-8-9-16-15-10-11-17(22-3)14(2)20(15)24-21(16)19(13)18-7-5-6-12-23(18)4/h5-12H,1-2,4H3/q+1
InChIKeyBBOWFAIYFHSDSL-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.71
Rot. Bonds1

About 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium

2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium (PubChem CID 154616221) has the molecular formula C21H17N2Se+ and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
PubChem CID154616221
Molecular FormulaC21H17N2Se+
Molecular Weight376.34 g/mol
Exact Mass377.06
IUPAC Name2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c([se]c3c(-c4cccc[n+]4C)c(C)ccc32)c1C
InChIInChI=1S/C21H17N2Se/c1-13-8-9-16-15-10-11-17(22-3)14(2)20(15)24-21(16)19(13)18-7-5-6-12-23(18)4/h5-12H,1-2,4H3/q+1
InChIKeyBBOWFAIYFHSDSL-UHFFFAOYSA-N
XLogP4.71
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
7-isocyano-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-9-phenyl-8-(4-phenylphenyl)carbazole
CID 165386102
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium
CID 154615538

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium (CID 154616221) is 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c([se]c3c(-c4cccc[n+]4C)c(C)ccc32)c1C.
What is the InChIKey of 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The InChIKey is BBOWFAIYFHSDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2Se/c1-13-8-9-16-15-10-11-17(22-3)14(2)20(15)24-21(16)19(13)18-7-5-6-12-23(18)4/h5-12H,1-2,4H3/q+1.
What are the key properties of 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium has a molecular weight of 376.34 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154616221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).