8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine

C52H50N4O — CID 158586351

About 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 158586351) has the molecular formula C52H50N4O and a molecular weight of 750.02 g/mol. Its IUPAC name is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158586351
• Molecular Formula: C52H50N4O
• Molecular Weight: 750.02 g/mol
• Exact Mass: 749.42
• IUPAC Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2nc(C)ccc23)ncc1CCC1CC(CCc2ccc(-c3ccccc3)nc2)CC(CCc2ccc(-c3ccccc3)nc2)C1
• InChI: InChI=1S/C52H50N4O/c1-35-28-50(47-15-9-14-45-46-25-16-36(2)56-52(46)57-51(45)47)55-34-44(35)24-21-41-30-39(19-17-37-22-26-48(53-32-37)42-10-5-3-6-11-42)29-40(31-41)20-18-38-23-27-49(54-33-38)43-12-7-4-8-13-43/h3-16,22-23,25-28,32-34,39-41H,17-21,24,29-31H2,1-2H3/i1D3
• InChIKey: AMWBTTMILSLNGM-FIBGUPNXSA-N
• XLogP: 13.01
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.02
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine (CID 158586351) is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2nc(C)ccc23)ncc1CCC1CC(CCc2ccc(-c3ccccc3)nc2)CC(CCc2ccc(-c3ccccc3)nc2)C1.

What is the InChIKey of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is AMWBTTMILSLNGM-FIBGUPNXSA-N. The full InChI is InChI=1S/C52H50N4O/c1-35-28-50(47-15-9-14-45-46-25-16-36(2)56-52(46)57-51(45)47)55-34-44(35)24-21-41-30-39(19-17-37-22-26-48(53-32-37)42-10-5-3-6-11-42)29-40(31-41)20-18-38-23-27-49(54-33-38)43-12-7-4-8-13-43/h3-16,22-23,25-28,32-34,39-41H,17-21,24,29-31H2,1-2H3/i1D3.

What are the key properties of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine?

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 750.02 g/mol, XLogP of 13.01, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158586351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).