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

C29H25N2O+ — CID 154615636

IUPAC2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(C(C)C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccccc3)c12
InChIInChI=1S/C29H25N2O/c1-18(2)21-14-15-22-26-23(20-11-7-6-8-12-20)17-19(3)25(24-13-9-10-16-31(24)5)29(26)32-28(22)27(21)30-4/h6-18H,1-3,5H3/q+1
InChIKeyLRWJCFGGVCYIED-UHFFFAOYSA-N
MW417.53 g/mol
LogP7.73
Rot. Bonds3

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

2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615636) has the molecular formula C29H25N2O+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615636
Molecular FormulaC29H25N2O+
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(C(C)C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccccc3)c12
InChIInChI=1S/C29H25N2O/c1-18(2)21-14-15-22-26-23(20-11-7-6-8-12-20)17-19(3)25(24-13-9-10-16-31(24)5)29(26)32-28(22)27(21)30-4/h6-18H,1-3,5H3/q+1
InChIKeyLRWJCFGGVCYIED-UHFFFAOYSA-N
XLogP7.73
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 57.73
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-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 160642410
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213

Frequently Asked Questions

What is the IUPAC name of 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615636) is 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(C(C)C)ccc2c1oc1c(-c3cccc[n+]3C)c(C)cc(-c3ccccc3)c12.
What is the InChIKey of 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is LRWJCFGGVCYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O/c1-18(2)21-14-15-22-26-23(20-11-7-6-8-12-20)17-19(3)25(24-13-9-10-16-31(24)5)29(26)32-28(22)27(21)30-4/h6-18H,1-3,5H3/q+1.
What are the key properties of 2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 417.53 g/mol, XLogP of 7.73, 3 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-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).