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

C50H51N3 — CID 159023898

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]-4-methyl-2-phenylpyridine
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1cnc(-c4ccccc4)cc1C)(C3)C2
InChIInChI=1S/C50H51N3/c1-37-27-47(43-15-9-4-10-16-43)53-33-44(37)23-26-50-30-40-28-48(35-50,24-21-38-17-19-45(51-31-38)41-11-5-2-6-12-41)34-49(29-40,36-50)25-22-39-18-20-46(52-32-39)42-13-7-3-8-14-42/h2-20,27,31-33,40H,21-26,28-30,34-36H2,1H3/i24D2,26D2
InChIKeyPHLHRKCYZOFDQT-NIEJKUHGSA-N
MW698.00 g/mol
LogP12.34
Rot. Bonds12

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]-4-methyl-2-phenylpyridine

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 (PubChem CID 159023898) has the molecular formula C50H51N3 and a molecular weight of 698.00 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]-4-methyl-2-phenylpyridine.

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]-4-methyl-2-phenylpyridine
PubChem CID159023898
Molecular FormulaC50H51N3
Molecular Weight698.00 g/mol
Exact Mass697.43
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]-4-methyl-2-phenylpyridine
SMILES[2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1cnc(-c4ccccc4)cc1C)(C3)C2
InChIInChI=1S/C50H51N3/c1-37-27-47(43-15-9-4-10-16-43)53-33-44(37)23-26-50-30-40-28-48(35-50,24-21-38-17-19-45(51-31-38)41-11-5-2-6-12-41)34-49(29-40,36-50)25-22-39-18-20-46(52-32-39)42-13-7-3-8-14-42/h2-20,27,31-33,40H,21-26,28-30,34-36H2,1H3/i24D2,26D2
InChIKeyPHLHRKCYZOFDQT-NIEJKUHGSA-N
XLogP12.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.00
LogP ≤ 512.34
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]-4-methyl-2-phenylpyridine 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
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
5-benzyl-4-methyl-2-phenylpyridine
CID 162710232
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
5-(2,2-dimethylpropyl)-4-methyl-2-phenylpyridine
CID 129022095
5-[(1-methylcyclopentyl)methyl]-2-phenylpyridine
CID 140585204
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1-dideuterio-2-[6-[4-(trideuteriomethyl)phenyl]-3-pyridinyl]ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 161197258
4-benzyl-5-methyl-2-phenylpyridine
CID 162707148
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
2-(3,4-dimethylphenyl)-5-propylpyridine
CID 140847513

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]-4-methyl-2-phenylpyridine?
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]-4-methyl-2-phenylpyridine (CID 159023898) 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]-4-methyl-2-phenylpyridine.
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]-4-methyl-2-phenylpyridine?
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]-4-methyl-2-phenylpyridine is [2H]C([2H])(Cc1ccc(-c2ccccc2)nc1)C12CC3CC(CCc4ccc(-c5ccccc5)nc4)(C1)CC(C([2H])([2H])Cc1cnc(-c4ccccc4)cc1C)(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]-4-methyl-2-phenylpyridine?
The InChIKey is PHLHRKCYZOFDQT-NIEJKUHGSA-N. The full InChI is InChI=1S/C50H51N3/c1-37-27-47(43-15-9-4-10-16-43)53-33-44(37)23-26-50-30-40-28-48(35-50,24-21-38-17-19-45(51-31-38)41-11-5-2-6-12-41)34-49(29-40,36-50)25-22-39-18-20-46(52-32-39)42-13-7-3-8-14-42/h2-20,27,31-33,40H,21-26,28-30,34-36H2,1H3/i24D2,26D2.
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]-4-methyl-2-phenylpyridine?
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 has a molecular weight of 698.00 g/mol, XLogP of 12.34, 12 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]-4-methyl-2-phenylpyridine is sourced from PubChem (CID 159023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).