2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C26H22NO+ — CID 167357356

IUPAC2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(-c2ccccc2)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C26H22NO/c1-17-15-21(19-9-5-4-6-10-19)25-22(16-17)20-13-12-18(2)24(26(20)28-25)23-11-7-8-14-27(23)3/h4-16H,1-3H3/q+1
InChIKeyASNUIFYYFOCCQB-UHFFFAOYSA-N
MW364.47 g/mol
LogP6.36
Rot. Bonds2

About 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 167357356) has the molecular formula C26H22NO+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID167357356
Molecular FormulaC26H22NO+
Molecular Weight364.47 g/mol
Exact Mass364.17
IUPAC Name2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(-c2ccccc2)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C26H22NO/c1-17-15-21(19-9-5-4-6-10-19)25-22(16-17)20-13-12-18(2)24(26(20)28-25)23-11-7-8-14-27(23)3/h4-16H,1-3H3/q+1
InChIKeyASNUIFYYFOCCQB-UHFFFAOYSA-N
XLogP6.36
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-yl]germane
CID 167357536
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 167357356) is 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1cc(-c2ccccc2)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is ASNUIFYYFOCCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NO/c1-17-15-21(19-9-5-4-6-10-19)25-22(16-17)20-13-12-18(2)24(26(20)28-25)23-11-7-8-14-27(23)3/h4-16H,1-3H3/q+1.
What are the key properties of 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 364.47 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167357356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).