2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C31H24NO2+ — CID 170239164

IUPAC2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5c4CCO5)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H24NO2/c1-19-13-14-24-22-10-7-11-23(30(22)34-31(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)29-25(26)15-17-33-29/h3-14,16,18H,15,17H2,1-2H3/q+1
InChIKeyWCNZJRPBLSPKJL-UHFFFAOYSA-N
MW442.54 g/mol
LogP7.14
Rot. Bonds2

About 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 170239164) has the molecular formula C31H24NO2+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID170239164
Molecular FormulaC31H24NO2+
Molecular Weight442.54 g/mol
Exact Mass442.18
IUPAC Name2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5c4CCO5)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H24NO2/c1-19-13-14-24-22-10-7-11-23(30(22)34-31(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)29-25(26)15-17-33-29/h3-14,16,18H,15,17H2,1-2H3/q+1
InChIKeyWCNZJRPBLSPKJL-UHFFFAOYSA-N
XLogP7.14
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051684
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-5-trimethylgermylbenzonitrile
CID 166043450
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 170239164) is 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5ccccc5c5c4CCO5)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is WCNZJRPBLSPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24NO2/c1-19-13-14-24-22-10-7-11-23(30(22)34-31(24)28(19)27-12-5-6-16-32(27)2)26-18-20-8-3-4-9-21(20)29-25(26)15-17-33-29/h3-14,16,18H,15,17H2,1-2H3/q+1.
What are the key properties of 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 442.54 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 170239164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).