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

C55H53N3 — CID 159023900

IUPAC5-[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
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc(-c5ccccc5)c4)nc1)(C3)C2
InChIInChI=1S/C55H53N3/c1-4-11-45(12-5-1)48-17-10-18-49(31-48)52-24-21-43(37-58-52)27-30-55-34-44-32-53(39-55,28-25-41-19-22-50(56-35-41)46-13-6-2-7-14-46)38-54(33-44,40-55)29-26-42-20-23-51(57-36-42)47-15-8-3-9-16-47/h1-24,31,35-37,44H,25-30,32-34,38-40H2/i28D2,30D2
InChIKeyJJICLQRZGQXULO-JJSOYIRXSA-N
MW760.07 g/mol
LogP13.69
Rot. Bonds13

About 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

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 (PubChem CID 159023900) has the molecular formula C55H53N3 and a molecular weight of 760.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID159023900
Molecular FormulaC55H53N3
Molecular Weight760.07 g/mol
Exact Mass759.45
IUPAC Name5-[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
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc(-c5ccccc5)c4)nc1)(C3)C2
InChIInChI=1S/C55H53N3/c1-4-11-45(12-5-1)48-17-10-18-49(31-48)52-24-21-43(37-58-52)27-30-55-34-44-32-53(39-55,28-25-41-19-22-50(56-35-41)46-13-6-2-7-14-46)38-54(33-44,40-55)29-26-42-20-23-51(57-36-42)47-15-8-3-9-16-47/h1-24,31,35-37,44H,25-30,32-34,38-40H2/i28D2,30D2
InChIKeyJJICLQRZGQXULO-JJSOYIRXSA-N
XLogP13.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.07
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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]-4-methyl-2-phenylpyridine
CID 159023898
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-[2,2-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
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-[3-(3,5-diphenylphenyl)phenyl]-5-octylpyridine
CID 140867035
2-(3-phenylphenyl)-5-[6-(3-phenylphenyl)-3-pyridinyl]pyridine
CID 59629353
2-phenyl-5-[2-[3-[2-[6-(3-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 134191385
5-[(1-methylcyclopentyl)methyl]-2-phenylpyridine
CID 140585204
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
2-(3,5-diphenylphenyl)-5-[6-(3,5-diphenylphenyl)-3-pyridinyl]pyridine
CID 59629341
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-1H-pyridin-4-one
CID 165149434
3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-1-(6-phenyl-3-pyridinyl)isoquinoline
CID 126579046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1ccc(-c4cccc(-c5ccccc5)c4)nc1)(C3)C2.
What is the InChIKey of 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?
The InChIKey is JJICLQRZGQXULO-JJSOYIRXSA-N. The full InChI is InChI=1S/C55H53N3/c1-4-11-45(12-5-1)48-17-10-18-49(31-48)52-24-21-43(37-58-52)27-30-55-34-44-32-53(39-55,28-25-41-19-22-50(56-35-41)46-13-6-2-7-14-46)38-54(33-44,40-55)29-26-42-20-23-51(57-36-42)47-15-8-3-9-16-47/h1-24,31,35-37,44H,25-30,32-34,38-40H2/i28D2,30D2.
What are the key properties of 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?
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 has a molecular weight of 760.07 g/mol, XLogP of 13.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159023900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).