4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline

C34H29N2O+ — CID 166051936

IUPAC4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
SMILES[2H]C1([2H])CCN(c2ccccc2)c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21
InChIInChI=1S/C34H29N2O/c1-23-19-20-29-28-17-9-16-27(33(28)37-34(29)31(23)30-18-6-7-21-35(30)2)26-15-8-11-24-12-10-22-36(32(24)26)25-13-4-3-5-14-25/h3-9,11,13-21H,10,12,22H2,1-2H3/q+1/i12D2
InChIKeyHBBLQKVBKTXVKZ-XUWBISKJSA-N
MW483.63 g/mol
LogP8.14
Rot. Bonds3

About 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline

4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline (PubChem CID 166051936) has the molecular formula C34H29N2O+ and a molecular weight of 483.63 g/mol. Its IUPAC name is 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline.

Molecular Properties

Compound Name4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
PubChem CID166051936
Molecular FormulaC34H29N2O+
Molecular Weight483.63 g/mol
Exact Mass483.24
IUPAC Name4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
SMILES[2H]C1([2H])CCN(c2ccccc2)c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21
InChIInChI=1S/C34H29N2O/c1-23-19-20-29-28-17-9-16-27(33(28)37-34(29)31(23)30-18-6-7-21-35(30)2)26-15-8-11-24-12-10-22-36(32(24)26)25-13-4-3-5-14-25/h3-9,11,13-21H,10,12,22H2,1-2H3/q+1/i12D2
InChIKeyHBBLQKVBKTXVKZ-XUWBISKJSA-N
XLogP8.14
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051396
1-methyl-2-[3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethyl-2-benzosilol-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051592
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-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
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-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052140
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051410

Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline?
The IUPAC name of 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline (CID 166051936) is 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline.
What is the SMILES notation for 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline?
The canonical SMILES for 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline is [2H]C1([2H])CCN(c2ccccc2)c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21.
What is the InChIKey of 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline?
The InChIKey is HBBLQKVBKTXVKZ-XUWBISKJSA-N. The full InChI is InChI=1S/C34H29N2O/c1-23-19-20-29-28-17-9-16-27(33(28)37-34(29)31(23)30-18-6-7-21-35(30)2)26-15-8-11-24-12-10-22-36(32(24)26)25-13-4-3-5-14-25/h3-9,11,13-21H,10,12,22H2,1-2H3/q+1/i12D2.
What are the key properties of 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline?
4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline has a molecular weight of 483.63 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline is sourced from PubChem (CID 166051936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).