6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine

C53H51N3O2 — CID 163785591

About 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine

6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 163785591) has the molecular formula C53H51N3O2 and a molecular weight of 772.07 g/mol. Its IUPAC name is 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 163785591
• Molecular Formula: C53H51N3O2
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.46
• IUPAC Name: 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(-c5ccc(C6([2H])CCC(C)(C)CC6)cc5C)c(C)cn4)c4oc5nc(C)ccc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C53H51N3O2/c1-31-23-48(54-29-33(31)3)40-24-45(38-12-10-9-11-13-38)36(6)50(25-40)57-41-26-46-43-16-14-35(5)56-52(43)58-51(46)47(27-41)49-28-44(34(4)30-55-49)42-17-15-39(22-32(42)2)37-18-20-53(7,8)21-19-37/h9-17,22-30,37H,18-21H2,1-8H3/i1D3,3D3,6D3,37D
• InChIKey: CLSZTWNVXIDBSL-WLPVCNOZSA-N
• XLogP: 14.77
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine (CID 163785591) is 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(-c5ccc(C6([2H])CCC(C)(C)CC6)cc5C)c(C)cn4)c4oc5nc(C)ccc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].

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

The InChIKey is CLSZTWNVXIDBSL-WLPVCNOZSA-N. The full InChI is InChI=1S/C53H51N3O2/c1-31-23-48(54-29-33(31)3)40-24-45(38-12-10-9-11-13-38)36(6)50(25-40)57-41-26-46-43-16-14-35(5)56-52(43)58-51(46)47(27-41)49-28-44(34(4)30-55-49)42-17-15-39(22-32(42)2)37-18-20-53(7,8)21-19-37/h9-17,22-30,37H,18-21H2,1-8H3/i1D3,3D3,6D3,37D.

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

6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 772.07 g/mol, XLogP of 14.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163785591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).