4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C38H35N3O — CID 161367305

About 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 161367305) has the molecular formula C38H35N3O and a molecular weight of 552.74 g/mol. Its IUPAC name is 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161367305
• Molecular Formula: C38H35N3O
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.30
• IUPAC Name: 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cc(C)c2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12
• InChI: InChI=1S/C38H35N3O/c1-22(2)30-20-27(26-13-8-7-9-14-26)21-31(23(3)4)35(30)41-33-18-11-10-17-32(33)40-37(41)29-16-12-15-28-34-24(5)19-25(6)39-38(34)42-36(28)29/h7-23H,1-6H3/i6D3
• InChIKey: LEWNKNQTVQBLSL-UNLAWSRZSA-N
• XLogP: 10.52
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 161367305) is 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(C)c2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12.

What is the InChIKey of 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is LEWNKNQTVQBLSL-UNLAWSRZSA-N. The full InChI is InChI=1S/C38H35N3O/c1-22(2)30-20-27(26-13-8-7-9-14-26)21-31(23(3)4)35(30)41-33-18-11-10-17-32(33)40-37(41)29-16-12-15-28-34-24(5)19-25(6)39-38(34)42-36(28)29/h7-23H,1-6H3/i6D3.

What are the key properties of 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 552.74 g/mol, XLogP of 10.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).