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

C60H59N3 — CID 161197258

About 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

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 (PubChem CID 161197258) has the molecular formula C60H59N3 and a molecular weight of 832.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161197258
• Molecular Formula: C60H59N3
• Molecular Weight: 832.21 g/mol
• Exact Mass: 831.53
• IUPAC Name: 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
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccc(CC([2H])([2H])c3cc(CCc4ccc(-c5ccccc5)nc4)cc(C([2H])([2H])C([2H])([2H])c4cnc(-c5ccccc5)cc4-c4ccc(C5([2H])CCC(C)(C)CC5)cc4)c3)cn2)cc1
• InChI: InChI=1S/C60H59N3/c1-43-14-23-54(24-15-43)58-31-22-45(41-62-58)17-19-47-36-46(18-16-44-21-30-57(61-40-44)52-10-6-4-7-11-52)37-48(38-47)20-25-55-42-63-59(53-12-8-5-9-13-53)39-56(55)51-28-26-49(27-29-51)50-32-34-60(2,3)35-33-50/h4-15,21-24,26-31,36-42,50H,16-20,25,32-35H2,1-3H3/i1D3,19D2,20D2,25D2,50D
• InChIKey: DVQYPWJMOGGLJF-UQKXUVNSSA-N
• XLogP: 14.89
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.21
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2ccc(CC([2H])([2H])c3cc(CCc4ccc(-c5ccccc5)nc4)cc(C([2H])([2H])C([2H])([2H])c4cnc(-c5ccccc5)cc4-c4ccc(C5([2H])CCC(C)(C)CC5)cc4)c3)cn2)cc1.

What is the InChIKey of 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?

The InChIKey is DVQYPWJMOGGLJF-UQKXUVNSSA-N. The full InChI is InChI=1S/C60H59N3/c1-43-14-23-54(24-15-43)58-31-22-45(41-62-58)17-19-47-36-46(18-16-44-21-30-57(61-40-44)52-10-6-4-7-11-52)37-48(38-47)20-25-55-42-63-59(53-12-8-5-9-13-53)39-56(55)51-28-26-49(27-29-51)50-32-34-60(2,3)35-33-50/h4-15,21-24,26-31,36-42,50H,16-20,25,32-35H2,1-3H3/i1D3,19D2,20D2,25D2,50D.

What are the key properties of 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?

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 has a molecular weight of 832.21 g/mol, XLogP of 14.89, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161197258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).