2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C33H24NO+ — CID 169077087

IUPAC2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c2ccccc2c(-c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc12
InChIInChI=1S/C33H24NO/c1-21-17-18-27-26-14-9-15-28(32(26)35-33(27)30(21)29-16-7-8-19-34(29)2)31-24-12-5-3-10-22(24)20-23-11-4-6-13-25(23)31/h3-20H,1-2H3/q+1/i20D
InChIKeyJQIPTCUXGTZBFZ-YVHRXSIGSA-N
MW451.57 g/mol
LogP8.36
Rot. Bonds2

About 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169077087) has the molecular formula C33H24NO+ and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID169077087
Molecular FormulaC33H24NO+
Molecular Weight451.57 g/mol
Exact Mass451.19
IUPAC Name2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c2ccccc2c(-c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc12
InChIInChI=1S/C33H24NO/c1-21-17-18-27-26-14-9-15-28(32(26)35-33(27)30(21)29-16-7-8-19-34(29)2)31-24-12-5-3-10-22(24)20-23-11-4-6-13-25(23)31/h3-20H,1-2H3/q+1/i20D
InChIKeyJQIPTCUXGTZBFZ-YVHRXSIGSA-N
XLogP8.36
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077035
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
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
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 170239164
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051847
1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051839
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356

Frequently Asked Questions

What is the IUPAC name of 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169077087) is 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c2ccccc2c(-c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc12.
What is the InChIKey of 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is JQIPTCUXGTZBFZ-YVHRXSIGSA-N. The full InChI is InChI=1S/C33H24NO/c1-21-17-18-27-26-14-9-15-28(32(26)35-33(27)30(21)29-16-7-8-19-34(29)2)31-24-12-5-3-10-22(24)20-23-11-4-6-13-25(23)31/h3-20H,1-2H3/q+1/i20D.
What are the key properties of 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 451.57 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).