4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine

C61H56FN3O — CID 170930793

About 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine

4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine (PubChem CID 170930793) has the molecular formula C61H56FN3O and a molecular weight of 882.23 g/mol. Its IUPAC name is 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170930793
• Molecular Formula: C61H56FN3O
• Molecular Weight: 882.23 g/mol
• Exact Mass: 881.54
• IUPAC Name: 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C6([2H])CCCC6)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C6([2H])CCCC6)c5)cn4)cccc32)c([2H])c1F
• InChI: InChI=1S/C61H56FN3O/c62-51-29-30-52-53-20-11-21-54(61(53)66-60(52)35-51)57-31-26-41(38-63-57)22-23-42-32-43(24-27-49-39-64-58(47-16-3-1-4-17-47)36-55(49)45-12-7-8-13-45)34-44(33-42)25-28-50-40-65-59(48-18-5-2-6-19-48)37-56(50)46-14-9-10-15-46/h1-6,11,16-21,26,29-40,45-46H,7-10,12-15,22-25,27-28H2/i22D2,23D2,24D2,25D2,27D2,28D2,29D,35D,45D,46D
• InChIKey: SPUGYLVLINVVRG-PSGZJKEASA-N
• XLogP: 15.58
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.23
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The IUPAC name of 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine (CID 170930793) is 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine.

What is the SMILES notation for 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The canonical SMILES for 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C6([2H])CCCC6)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C6([2H])CCCC6)c5)cn4)cccc32)c([2H])c1F.

What is the InChIKey of 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The InChIKey is SPUGYLVLINVVRG-PSGZJKEASA-N. The full InChI is InChI=1S/C61H56FN3O/c62-51-29-30-52-53-20-11-21-54(61(53)66-60(52)35-51)57-31-26-41(38-63-57)22-23-42-32-43(24-27-49-39-64-58(47-16-3-1-4-17-47)36-55(49)45-12-7-8-13-45)34-44(33-42)25-28-50-40-65-59(48-18-5-2-6-19-48)37-56(50)46-14-9-10-15-46/h1-6,11,16-21,26,29-40,45-46H,7-10,12-15,22-25,27-28H2/i22D2,23D2,24D2,25D2,27D2,28D2,29D,35D,45D,46D.

What are the key properties of 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine has a molecular weight of 882.23 g/mol, XLogP of 15.58, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170930793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).