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

C56H50FN3O — CID 170931237

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

2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (PubChem CID 170931237) has the molecular formula C56H50FN3O and a molecular weight of 815.13 g/mol. Its IUPAC name is 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170931237
• Molecular Formula: C56H50FN3O
• Molecular Weight: 815.13 g/mol
• Exact Mass: 814.49
• IUPAC Name: 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(C([2H])([2H])C(C)(C)C)c1F
• InChI: InChI=1S/C56H50FN3O/c1-56(2,3)34-49-50(57)27-26-47-46-15-10-16-48(54(46)61-55(47)49)53-30-25-40(37-60-53)19-22-43-32-41(20-17-38-23-28-51(58-35-38)44-11-6-4-7-12-44)31-42(33-43)21-18-39-24-29-52(59-36-39)45-13-8-5-9-14-45/h4-16,23-33,35-37H,17-22,34H2,1-3H3/i17D2,18D2,19D2,20D2,21D2,22D2,27D,34D2
• InChIKey: AIPDYGVVDKBDTJ-DLUVZWNGSA-N
• XLogP: 13.86
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.13
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (CID 170931237) is 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

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

The canonical SMILES for 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(C([2H])([2H])C(C)(C)C)c1F.

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

The InChIKey is AIPDYGVVDKBDTJ-DLUVZWNGSA-N. The full InChI is InChI=1S/C56H50FN3O/c1-56(2,3)34-49-50(57)27-26-47-46-15-10-16-48(54(46)61-55(47)49)53-30-25-40(37-60-53)19-22-43-32-41(20-17-38-23-28-51(58-35-38)44-11-6-4-7-12-44)31-42(33-43)21-18-39-24-29-52(59-36-39)45-13-8-5-9-14-45/h4-16,23-33,35-37H,17-22,34H2,1-3H3/i17D2,18D2,19D2,20D2,21D2,22D2,27D,34D2.

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

2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine has a molecular weight of 815.13 g/mol, XLogP of 13.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170931237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).