2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C29H31N2O+ — CID 154615295

IUPAC2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(C2CCCCC2)c1C(C)C
InChIInChI=1S/C29H31N2O/c1-18(2)25-23(30-4)17-22-21-15-14-19(3)26(24-13-9-10-16-31(24)5)28(21)32-29(22)27(25)20-11-7-6-8-12-20/h9-10,13-18,20H,6-8,11-12H2,1-3,5H3/q+1
InChIKeyGCYZDDRZCSYPJF-UHFFFAOYSA-N
MW423.58 g/mol
LogP8.11
Rot. Bonds3

About 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615295) has the molecular formula C29H31N2O+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615295
Molecular FormulaC29H31N2O+
Molecular Weight423.58 g/mol
Exact Mass423.24
IUPAC Name2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(C2CCCCC2)c1C(C)C
InChIInChI=1S/C29H31N2O/c1-18(2)25-23(30-4)17-22-21-15-14-19(3)26(24-13-9-10-16-31(24)5)28(21)32-29(22)27(25)20-11-7-6-8-12-20/h9-10,13-18,20H,6-8,11-12H2,1-3,5H3/q+1
InChIKeyGCYZDDRZCSYPJF-UHFFFAOYSA-N
XLogP8.11
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 58.11
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-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615843
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154616191
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 159054941
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615295) is 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c(C2CCCCC2)c1C(C)C.
What is the InChIKey of 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is GCYZDDRZCSYPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O/c1-18(2)25-23(30-4)17-22-21-15-14-19(3)26(24-13-9-10-16-31(24)5)28(21)32-29(22)27(25)20-11-7-6-8-12-20/h9-10,13-18,20H,6-8,11-12H2,1-3,5H3/q+1.
What are the key properties of 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 423.58 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexyl-8-isocyano-3-methyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).