8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C68H62N4O — CID 158511227

IUPAC8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12
InChIInChI=1S/C68H62N4O/c1-46-35-54(24-26-56(46)51-13-6-3-7-14-51)60-36-63(59-20-12-19-57-58-25-21-47(2)72-65(58)73-64(57)59)71-42-55(60)31-34-68-39-50-37-66(44-68,32-29-48-22-27-61(69-40-48)52-15-8-4-9-16-52)43-67(38-50,45-68)33-30-49-23-28-62(70-41-49)53-17-10-5-11-18-53/h3-28,35-36,40-42,50H,29-34,37-39,43-45H2,1-2H3/i1D3,2D3,32D2,34D2
InChIKeyYRVWGBZGODVCNZ-GJEGNMRGSA-N
MW961.33 g/mol
LogP17.27
Rot. Bonds16

About 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158511227) has the molecular formula C68H62N4O and a molecular weight of 961.33 g/mol. Its IUPAC name is 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID158511227
Molecular FormulaC68H62N4O
Molecular Weight961.33 g/mol
Exact Mass960.56
IUPAC Name8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12
InChIInChI=1S/C68H62N4O/c1-46-35-54(24-26-56(46)51-13-6-3-7-14-51)60-36-63(59-20-12-19-57-58-25-21-47(2)72-65(58)73-64(57)59)71-42-55(60)31-34-68-39-50-37-66(44-68,32-29-48-22-27-61(69-40-48)52-15-8-4-9-16-52)43-67(38-50,45-68)33-30-49-23-28-62(70-41-49)53-17-10-5-11-18-53/h3-28,35-36,40-42,50H,29-34,37-39,43-45H2,1-2H3/i1D3,2D3,32D2,34D2
InChIKeyYRVWGBZGODVCNZ-GJEGNMRGSA-N
XLogP17.27
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.33
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 159409833
2-dibenzofuran-4-yl-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]pyridine
CID 159023899
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 158586351
5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-methyl-2-phenylpyridine
CID 159023898
5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-(3-phenylphenyl)pyridine
CID 159023900
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
8-[5-[2-[3-[2-[6-(3-cyclopentylphenyl)-3-pyridinyl]-2-methylpropyl]-5-[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171405119
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
8-[4-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158754441
8-[4-quinolin-5-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 176779455
8-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 166503140
8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158400173

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 158511227) is 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12.
What is the InChIKey of 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is YRVWGBZGODVCNZ-GJEGNMRGSA-N. The full InChI is InChI=1S/C68H62N4O/c1-46-35-54(24-26-56(46)51-13-6-3-7-14-51)60-36-63(59-20-12-19-57-58-25-21-47(2)72-65(58)73-64(57)59)71-42-55(60)31-34-68-39-50-37-66(44-68,32-29-48-22-27-61(69-40-48)52-15-8-4-9-16-52)43-67(38-50,45-68)33-30-49-23-28-62(70-41-49)53-17-10-5-11-18-53/h3-28,35-36,40-42,50H,29-34,37-39,43-45H2,1-2H3/i1D3,2D3,32D2,34D2.
What are the key properties of 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 961.33 g/mol, XLogP of 17.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).