4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

C33H31NO — CID 155611526

IUPAC4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C3CC4CCC3CC4)ccn2)c2oc3cc(-c4ccccc4)ccc3c12
InChIInChI=1S/C33H31NO/c1-21-7-13-28(30-19-23(15-16-34-30)18-27-17-22-8-10-25(27)11-9-22)33-32(21)29-14-12-26(20-31(29)35-33)24-5-3-2-4-6-24/h2-7,12-16,19-20,22,25,27H,8-11,17-18H2,1H3/i1D3,18D2
InChIKeyFEOGRPUBPPDSFU-GAJUIYLVSA-N
MW462.65 g/mol
LogP8.99
Rot. Bonds5

About 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (PubChem CID 155611526) has the molecular formula C33H31NO and a molecular weight of 462.65 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.

Molecular Properties

Compound Name4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
PubChem CID155611526
Molecular FormulaC33H31NO
Molecular Weight462.65 g/mol
Exact Mass462.27
IUPAC Name4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C3CC4CCC3CC4)ccn2)c2oc3cc(-c4ccccc4)ccc3c12
InChIInChI=1S/C33H31NO/c1-21-7-13-28(30-19-23(15-16-34-30)18-27-17-22-8-10-25(27)11-9-22)33-32(21)29-14-12-26(20-31(29)35-33)24-5-3-2-4-6-24/h2-7,12-16,19-20,22,25,27H,8-11,17-18H2,1H3/i1D3,18D2
InChIKeyFEOGRPUBPPDSFU-GAJUIYLVSA-N
XLogP8.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 155611017
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
2-(1-tert-butyl-7-phenyldibenzofuran-4-yl)-4-cyclohexylpyridine
CID 166574273
8-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-deuterioethyl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171436078
2-(7-phenyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyridine
CID 166573759
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577524
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
CID 166575401
4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 155612186
4-[cyclopentyl(dideuterio)methyl]-2-[1-(2-phenylpropan-2-yl)dibenzofuran-4-yl]pyridine
CID 162709860
2-phenyl-5-(trideuteriomethyl)-8-[4-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155610894
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-4-propan-2-ylpyridine
CID 166573402
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(9-phenyldibenzofuran-4-yl)pyridine;4-(2,2-dimethylpropyl)-2-phenylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 169039245

Frequently Asked Questions

What is the IUPAC name of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The IUPAC name of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (CID 155611526) is 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.
What is the SMILES notation for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The canonical SMILES for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2cc(C([2H])([2H])C3CC4CCC3CC4)ccn2)c2oc3cc(-c4ccccc4)ccc3c12.
What is the InChIKey of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The InChIKey is FEOGRPUBPPDSFU-GAJUIYLVSA-N. The full InChI is InChI=1S/C33H31NO/c1-21-7-13-28(30-19-23(15-16-34-30)18-27-17-22-8-10-25(27)11-9-22)33-32(21)29-14-12-26(20-31(29)35-33)24-5-3-2-4-6-24/h2-7,12-16,19-20,22,25,27H,8-11,17-18H2,1H3/i1D3,18D2.
What are the key properties of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine has a molecular weight of 462.65 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is sourced from PubChem (CID 155611526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).