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

C55H51N3O — CID 159023899

IUPAC2-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
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc5c4oc4ccccc45)nc1)(C3)C2
InChIInChI=1S/C55H51N3O/c1-3-10-43(11-4-1)48-21-18-39(33-56-48)24-27-53-30-42-31-54(36-53,28-25-40-19-22-49(57-34-40)44-12-5-2-6-13-44)38-55(32-42,37-53)29-26-41-20-23-50(58-35-41)47-16-9-15-46-45-14-7-8-17-51(45)59-52(46)47/h1-23,33-35,42H,24-32,36-38H2/i27D2,29D2
InChIKeyXKGXQVHXYPYEHC-PKUDEJBNSA-N
MW774.06 g/mol
LogP13.93
Rot. Bonds12

About 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

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 (PubChem CID 159023899) has the molecular formula C55H51N3O and a molecular weight of 774.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159023899
Molecular FormulaC55H51N3O
Molecular Weight774.06 g/mol
Exact Mass773.43
IUPAC Name2-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
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc5c4oc4ccccc45)nc1)(C3)C2
InChIInChI=1S/C55H51N3O/c1-3-10-43(11-4-1)48-21-18-39(33-56-48)24-27-53-30-42-31-54(36-53,28-25-40-19-22-49(57-34-40)44-12-5-2-6-13-44)38-55(32-42,37-53)29-26-41-20-23-50(58-35-41)47-16-9-15-46-45-14-7-8-17-51(45)59-52(46)47/h1-23,33-35,42H,24-32,36-38H2/i27D2,29D2
InChIKeyXKGXQVHXYPYEHC-PKUDEJBNSA-N
XLogP13.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.06
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile
CID 170931150
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile
CID 170930787
4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
CID 170930793
6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
CID 170930644
6-(3-dibenzofuran-4-ylphenyl)-N,N-bis(4-phenylphenyl)pyridin-3-amine
CID 121299023
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclohexyl-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 170931006
4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 170931029
2-dibenzofuran-4-yl-5-naphthalen-2-ylpyridine
CID 171576906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc5c4oc4ccccc45)nc1)(C3)C2.
What is the InChIKey of 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?
The InChIKey is XKGXQVHXYPYEHC-PKUDEJBNSA-N. The full InChI is InChI=1S/C55H51N3O/c1-3-10-43(11-4-1)48-21-18-39(33-56-48)24-27-53-30-42-31-54(36-53,28-25-40-19-22-49(57-34-40)44-12-5-2-6-13-44)38-55(32-42,37-53)29-26-41-20-23-50(58-35-41)47-16-9-15-46-45-14-7-8-17-51(45)59-52(46)47/h1-23,33-35,42H,24-32,36-38H2/i27D2,29D2.
What are the key properties of 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?
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 has a molecular weight of 774.06 g/mol, XLogP of 13.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159023899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).