2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine

C49H44N2 — CID 169048594

About 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine

2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine (PubChem CID 169048594) has the molecular formula C49H44N2 and a molecular weight of 664.93 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 169048594
• Molecular Formula: C49H44N2
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.38
• IUPAC Name: 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccc(CCc3cc(C)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccc(C7([2H])CCCC7)cc6)ccn5)cc4)c3)cc2)nc1
• InChI: InChI=1S/C49H44N2/c1-34-11-26-48(51-33-34)42-16-14-36(15-17-42)12-13-37-29-35(2)30-45(31-37)47-10-6-5-9-46(47)41-22-24-43(25-23-41)49-32-44(27-28-50-49)40-20-18-39(19-21-40)38-7-3-4-8-38/h5-6,9-11,14-33,38H,3-4,7-8,12-13H2,1-2H3/i1D3,38D
• InChIKey: QWNYCVVZIFNSEK-PKNVUIITSA-N
• XLogP: 12.87
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine (CID 169048594) is 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(CCc3cc(C)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccc(C7([2H])CCCC7)cc6)ccn5)cc4)c3)cc2)nc1.

What is the InChIKey of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine?

The InChIKey is QWNYCVVZIFNSEK-PKNVUIITSA-N. The full InChI is InChI=1S/C49H44N2/c1-34-11-26-48(51-33-34)42-16-14-36(15-17-42)12-13-37-29-35(2)30-45(31-37)47-10-6-5-9-46(47)41-22-24-43(25-23-41)49-32-44(27-28-50-49)40-20-18-39(19-21-40)38-7-3-4-8-38/h5-6,9-11,14-33,38H,3-4,7-8,12-13H2,1-2H3/i1D3,38D.

What are the key properties of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine?

2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine has a molecular weight of 664.93 g/mol, XLogP of 12.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169048594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).