2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C31H24NO+ — CID 167357869

IUPAC2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c(-c2ccc(-c3ccccc3)cc2)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C31H24NO/c1-21-11-17-27-26-18-16-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)20-29(26)33-31(27)30(21)28-10-6-7-19-32(28)2/h3-20H,1-2H3/q+1/i20D
InChIKeyVQRUBQKVEBSZGG-YVHRXSIGSA-N
MW427.55 g/mol
LogP7.72
Rot. Bonds3

About 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167357869) has the molecular formula C31H24NO+ and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID167357869
Molecular FormulaC31H24NO+
Molecular Weight427.55 g/mol
Exact Mass427.19
IUPAC Name2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c(-c2ccc(-c3ccccc3)cc2)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C31H24NO/c1-21-11-17-27-26-18-16-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)20-29(26)33-31(27)30(21)28-10-6-7-19-32(28)2/h3-20H,1-2H3/q+1/i20D
InChIKeyVQRUBQKVEBSZGG-YVHRXSIGSA-N
XLogP7.72
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.72
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

trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-yl]germane
CID 167357536
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736

Frequently Asked Questions

What is the IUPAC name of 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 167357869) is 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c(-c2ccc(-c3ccccc3)cc2)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is VQRUBQKVEBSZGG-YVHRXSIGSA-N. The full InChI is InChI=1S/C31H24NO/c1-21-11-17-27-26-18-16-25(24-14-12-23(13-15-24)22-8-4-3-5-9-22)20-29(26)33-31(27)30(21)28-10-6-7-19-32(28)2/h3-20H,1-2H3/q+1/i20D.
What are the key properties of 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 427.55 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).