2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine

C62H63N3 — CID 171404969

IUPAC2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])C([2H])([2H])c3cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)c3)cc2)cc1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C62H63N3/c1-44-41-63-60(38-57(44)51-29-27-50(28-30-51)49-15-9-6-10-16-49)54-25-23-45(24-26-54)21-22-46-35-47(39-61(2,3)55-31-33-58(64-42-55)52-17-11-7-12-18-52)37-48(36-46)40-62(4,5)56-32-34-59(65-43-56)53-19-13-8-14-20-53/h7-8,11-14,17-20,23-38,41-43,49H,6,9-10,15-16,21-22,39-40H2,1-5H3/i1D3,21D2,22D2
InChIKeyJUQUEJJTZAITAI-URBNIBEISA-N
MW857.25 g/mol
LogP15.72
Rot. Bonds15

About 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine

2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine (PubChem CID 171404969) has the molecular formula C62H63N3 and a molecular weight of 857.25 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine
PubChem CID171404969
Molecular FormulaC62H63N3
Molecular Weight857.25 g/mol
Exact Mass856.55
IUPAC Name2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])C([2H])([2H])c3cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)c3)cc2)cc1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C62H63N3/c1-44-41-63-60(38-57(44)51-29-27-50(28-30-51)49-15-9-6-10-16-49)54-25-23-45(24-26-54)21-22-46-35-47(39-61(2,3)55-31-33-58(64-42-55)52-17-11-7-12-18-52)37-48(36-46)40-62(4,5)56-32-34-59(65-43-56)53-19-13-8-14-20-53/h7-8,11-14,17-20,23-38,41-43,49H,6,9-10,15-16,21-22,39-40H2,1-5H3/i1D3,21D2,22D2
InChIKeyJUQUEJJTZAITAI-URBNIBEISA-N
XLogP15.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.25
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine
CID 169048532
2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)phenyl]ethyl]-5-methylphenyl]phenyl]phenyl]-4-(4-cyclohexylphenyl)-5-methylpyridine
CID 169048591
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine
CID 171405020
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
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)
CID 171405075
2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium
CID 169048467
4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
CID 171405245
5-[1-[3,5-bis[2-methyl-2-[6-(4-methylphenyl)-3-pyridinyl]propyl]phenyl]-2-methylpropan-2-yl]-2,4-diphenylpyridine
CID 171404958
5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+)
CID 171405088
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 171405223
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine
CID 171404793
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(1,1,3,3-tetradeuterio-6,6-dimethyl-2H-cyclopenta[c]fluoren-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine (CID 171404969) is 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])C([2H])([2H])c3cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)cc(CC(C)(C)c4ccc(-c5ccccc5)nc4)c3)cc2)cc1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine?
The InChIKey is JUQUEJJTZAITAI-URBNIBEISA-N. The full InChI is InChI=1S/C62H63N3/c1-44-41-63-60(38-57(44)51-29-27-50(28-30-51)49-15-9-6-10-16-49)54-25-23-45(24-26-54)21-22-46-35-47(39-61(2,3)55-31-33-58(64-42-55)52-17-11-7-12-18-52)37-48(36-46)40-62(4,5)56-32-34-59(65-43-56)53-19-13-8-14-20-53/h7-8,11-14,17-20,23-38,41-43,49H,6,9-10,15-16,21-22,39-40H2,1-5H3/i1D3,21D2,22D2.
What are the key properties of 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine?
2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine has a molecular weight of 857.25 g/mol, XLogP of 15.72, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 171404969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).