2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C29H26NO+ — CID 166051369

IUPAC2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1-c1ccc2c(c1)CCC2
InChIInChI=1S/C29H26NO/c1-18-10-14-23-24-15-11-19(2)27(25-9-4-5-16-30(25)3)29(24)31-28(23)26(18)22-13-12-20-7-6-8-21(20)17-22/h4-5,9-17H,6-8H2,1-3H3/q+1
InChIKeyMRBUHQAVOFJFSL-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.85
Rot. Bonds2

About 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051369) has the molecular formula C29H26NO+ and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051369
Molecular FormulaC29H26NO+
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Name2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1-c1ccc2c(c1)CCC2
InChIInChI=1S/C29H26NO/c1-18-10-14-23-24-15-11-19(2)27(25-9-4-5-16-30(25)3)29(24)31-28(23)26(18)22-13-12-20-7-6-8-21(20)17-22/h4-5,9-17H,6-8H2,1-3H3/q+1
InChIKeyMRBUHQAVOFJFSL-UHFFFAOYSA-N
XLogP6.85
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[6-(6-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051175
7-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-3,4-dihydro-2H-quinoline
CID 166051850
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051722
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
5-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-methyl-2,3-dihydroindole
CID 166051306
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051251
2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051656
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-yl]germane
CID 167357536
4-(5-cyclohexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051127
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051369) is 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1-c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is MRBUHQAVOFJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO/c1-18-10-14-23-24-15-11-19(2)27(25-9-4-5-16-30(25)3)29(24)31-28(23)26(18)22-13-12-20-7-6-8-21(20)17-22/h4-5,9-17H,6-8H2,1-3H3/q+1.
What are the key properties of 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 404.53 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).