5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine

C62H54FN3O — CID 170930875

About 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine

5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine (PubChem CID 170930875) has the molecular formula C62H54FN3O and a molecular weight of 895.25 g/mol. Its IUPAC name is 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
• PubChem CID: 170930875
• Molecular Formula: C62H54FN3O
• Molecular Weight: 895.25 g/mol
• Exact Mass: 894.54
• IUPAC Name: 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(oc4c(-c5cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c6cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)c6)cn5)cccc43)c2F)c([2H])c1[2H]
• InChI: InChI=1S/C62H54FN3O/c1-62(2,3)38-51-37-58(55-21-13-20-53-54-31-30-52(47-14-7-4-8-15-47)59(63)61(54)67-60(53)55)66-41-50(51)29-26-46-35-44(24-22-42-27-32-56(64-39-42)48-16-9-5-10-17-48)34-45(36-46)25-23-43-28-33-57(65-40-43)49-18-11-6-12-19-49/h4-21,27-28,30-37,39-41H,22-26,29,38H2,1-3H3/i4D,7D,8D,14D,15D,22D2,23D2,24D2,25D2,26D2,29D2,38D2
• InChIKey: AZCFBEZIUONNJI-GXGHBQTDSA-N
• XLogP: 15.52
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.25
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine (CID 170930875) is 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine.

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

The canonical SMILES for 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine is [2H]c1c([2H])c([2H])c(-c2ccc3c(oc4c(-c5cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c6cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)c6)cn5)cccc43)c2F)c([2H])c1[2H].

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

The InChIKey is AZCFBEZIUONNJI-GXGHBQTDSA-N. The full InChI is InChI=1S/C62H54FN3O/c1-62(2,3)38-51-37-58(55-21-13-20-53-54-31-30-52(47-14-7-4-8-15-47)59(63)61(54)67-60(53)55)66-41-50(51)29-26-46-35-44(24-22-42-27-32-56(64-39-42)48-16-9-5-10-17-48)34-45(36-46)25-23-43-28-33-57(65-40-43)49-18-11-6-12-19-49/h4-21,27-28,30-37,39-41H,22-26,29,38H2,1-3H3/i4D,7D,8D,14D,15D,22D2,23D2,24D2,25D2,26D2,29D2,38D2.

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

5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine has a molecular weight of 895.25 g/mol, XLogP of 15.52, 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[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine is sourced from PubChem (CID 170930875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).