2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C26H19N2O+ — CID 154615787

IUPAC2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccccc2)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C26H19N2O/c1-17-12-13-20-24-19(18-9-5-4-6-10-18)14-15-21(27-2)26(24)29-25(20)23(17)22-11-7-8-16-28(22)3/h4-16H,1,3H3/q+1
InChIKeyQZPMCRDHRLSUME-UHFFFAOYSA-N
MW375.45 g/mol
LogP6.60
Rot. Bonds2

About 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615787) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615787
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccccc2)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C26H19N2O/c1-17-12-13-20-24-19(18-9-5-4-6-10-18)14-15-21(27-2)26(24)29-25(20)23(17)22-11-7-8-16-28(22)3/h4-16H,1,3H3/q+1
InChIKeyQZPMCRDHRLSUME-UHFFFAOYSA-N
XLogP6.60
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.60
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-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077077
3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
CID 163894226
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615787) is 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc(-c2ccccc2)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is QZPMCRDHRLSUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-17-12-13-20-24-19(18-9-5-4-6-10-18)14-15-21(27-2)26(24)29-25(20)23(17)22-11-7-8-16-28(22)3/h4-16H,1,3H3/q+1.
What are the key properties of 2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 375.45 g/mol, XLogP of 6.60, 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-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).