5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine

C58H45F2N3O — CID 170930606

About 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine

5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine (PubChem CID 170930606) has the molecular formula C58H45F2N3O and a molecular weight of 854.11 g/mol. Its IUPAC name is 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine
• PubChem CID: 170930606
• Molecular Formula: C58H45F2N3O
• Molecular Weight: 854.11 g/mol
• Exact Mass: 853.45
• IUPAC Name: 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine
• SMILES: [2H]c1cc2c(oc3c(-c4cc(F)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])Cc6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])Cc6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1F
• InChI: InChI=1S/C58H45F2N3O/c1-38-15-24-46(25-16-38)56-51(59)28-27-49-48-13-8-14-50(57(48)64-58(49)56)55-34-52(60)47(37-63-55)26-21-43-32-41(19-17-39-22-29-53(61-35-39)44-9-4-2-5-10-44)31-42(33-43)20-18-40-23-30-54(62-36-40)45-11-6-3-7-12-45/h2-16,22-25,27-37H,17-21,26H2,1H3/i1D3,15D,16D,19D2,20D2,21D2,24D,25D,26D2,28D
• InChIKey: ZZMPJUJKZXUKFY-KKZBOQEUSA-N
• XLogP: 14.38
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.11
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine?

The IUPAC name of 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine (CID 170930606) is 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine.

What is the SMILES notation for 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine?

The canonical SMILES for 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine is [2H]c1cc2c(oc3c(-c4cc(F)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])Cc6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])Cc6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])c1F.

What is the InChIKey of 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine?

The InChIKey is ZZMPJUJKZXUKFY-KKZBOQEUSA-N. The full InChI is InChI=1S/C58H45F2N3O/c1-38-15-24-46(25-16-38)56-51(59)28-27-49-48-13-8-14-50(57(48)64-58(49)56)55-34-52(60)47(37-63-55)26-21-43-32-41(19-17-39-22-29-53(61-35-39)44-9-4-2-5-10-44)31-42(33-43)20-18-40-23-30-54(62-36-40)45-11-6-3-7-12-45/h2-16,22-25,27-37H,17-21,26H2,1H3/i1D3,15D,16D,19D2,20D2,21D2,24D,25D,26D2,28D.

What are the key properties of 5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine?

5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine has a molecular weight of 854.11 g/mol, XLogP of 14.38, 14 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[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine is sourced from PubChem (CID 170930606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).