5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine

C55H49N3O — CID 171404793

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine (PubChem CID 171404793) has the molecular formula C55H49N3O and a molecular weight of 772.04 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine
• PubChem CID: 171404793
• Molecular Formula: C55H49N3O
• Molecular Weight: 772.04 g/mol
• Exact Mass: 771.41
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine
• SMILES: [2H]C([2H])(c1ccc(-c2ccc3c(c2)oc2ccccc23)nc1)C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1
• InChI: InChI=1S/C55H49N3O/c1-54(2,45-23-27-49(57-36-45)42-13-7-5-8-14-42)33-40-29-39(30-41(31-40)34-55(3,4)46-24-28-50(58-37-46)43-15-9-6-10-16-43)20-19-38-21-26-51(56-35-38)44-22-25-48-47-17-11-12-18-52(47)59-53(48)32-44/h5-18,21-32,35-37H,19-20,33-34H2,1-4H3/i19D2,20D2
• InChIKey: XFHKKRIKUVACIP-SKIVKWGGSA-N
• XLogP: 13.60
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.04
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine?

The IUPAC name of 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) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine.

What is the SMILES notation for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine?

The canonical SMILES for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine is [2H]C([2H])(c1ccc(-c2ccc3c(c2)oc2ccccc23)nc1)C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1.

What is the InChIKey of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine?

The InChIKey is XFHKKRIKUVACIP-SKIVKWGGSA-N. The full InChI is InChI=1S/C55H49N3O/c1-54(2,45-23-27-49(57-36-45)42-13-7-5-8-14-42)33-40-29-39(30-41(31-40)34-55(3,4)46-24-28-50(58-37-46)43-15-9-6-10-16-43)20-19-38-21-26-51(56-35-38)44-22-25-48-47-17-11-12-18-52(47)59-53(48)32-44/h5-18,21-32,35-37H,19-20,33-34H2,1-4H3/i19D2,20D2.

What are the key properties of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine?

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine has a molecular weight of 772.04 g/mol, XLogP of 13.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine is sourced from PubChem (CID 171404793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).