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

C41H41N3S — CID 156669015

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

8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156669015) has the molecular formula C41H41N3S and a molecular weight of 610.89 g/mol. Its IUPAC name is 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 156669015
• Molecular Formula: C41H41N3S
• Molecular Weight: 610.89 g/mol
• Exact Mass: 610.32
• IUPAC Name: 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccc3c(n2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cc(C(C)(C)C)cc4C(C)C)cccc23)cc1
• InChI: InChI=1S/C41H41N3S/c1-24(2)32-22-28(41(6,7)8)23-33(25(3)4)37(32)44-36-15-10-9-14-35(36)42-39(44)31-13-11-12-29-30-20-21-34(43-40(30)45-38(29)31)27-18-16-26(5)17-19-27/h9-25H,1-8H3/i5D3
• InChIKey: VJKBIIPUHKASRT-VPYROQPTSA-N
• XLogP: 11.98
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.89
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine (CID 156669015) is 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine.

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

The canonical SMILES for 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc3c(n2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cc(C(C)(C)C)cc4C(C)C)cccc23)cc1.

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

The InChIKey is VJKBIIPUHKASRT-VPYROQPTSA-N. The full InChI is InChI=1S/C41H41N3S/c1-24(2)32-22-28(41(6,7)8)23-33(25(3)4)37(32)44-36-15-10-9-14-35(36)42-39(44)31-13-11-12-29-30-20-21-34(43-40(30)45-38(29)31)27-18-16-26(5)17-19-27/h9-25H,1-8H3/i5D3.

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

8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 610.89 g/mol, XLogP of 11.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156669015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).