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

C27H27N2O+ — CID 154615167

IUPAC2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)cc(C)c32)c1C1CCCCC1
InChIInChI=1S/C27H27N2O/c1-17-16-18(2)24(22-12-8-9-15-29(22)4)27-23(17)20-13-14-21(28-3)25(26(20)30-27)19-10-6-5-7-11-19/h8-9,12-16,19H,5-7,10-11H2,1-2,4H3/q+1
InChIKeyPMMVZYQJQZUSFS-UHFFFAOYSA-N
MW395.53 g/mol
LogP7.29
Rot. Bonds2

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

2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615167) has the molecular formula C27H27N2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615167
Molecular FormulaC27H27N2O+
Molecular Weight395.53 g/mol
Exact Mass395.21
IUPAC Name2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)cc(C)c32)c1C1CCCCC1
InChIInChI=1S/C27H27N2O/c1-17-16-18(2)24(22-12-8-9-15-29(22)4)27-23(17)20-13-14-21(28-3)25(26(20)30-27)19-10-6-5-7-11-19/h8-9,12-16,19H,5-7,10-11H2,1-2,4H3/q+1
InChIKeyPMMVZYQJQZUSFS-UHFFFAOYSA-N
XLogP7.29
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 57.29
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-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615295
2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615843
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;4-cyclohexyl-3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-cyclohexyl-8-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-cyclohexyl-8-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159541261
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
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
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615167) is 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cccc[n+]4C)c(C)cc(C)c32)c1C1CCCCC1.
What is the InChIKey of 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is PMMVZYQJQZUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O/c1-17-16-18(2)24(22-12-8-9-15-29(22)4)27-23(17)20-13-14-21(28-3)25(26(20)30-27)19-10-6-5-7-11-19/h8-9,12-16,19H,5-7,10-11H2,1-2,4H3/q+1.
What are the key properties of 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 395.53 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).