8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

C38H36N4S — CID 156668544

About 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156668544) has the molecular formula C38H36N4S and a molecular weight of 586.84 g/mol. Its IUPAC name is 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 156668544
• Molecular Formula: C38H36N4S
• Molecular Weight: 586.84 g/mol
• Exact Mass: 586.30
• IUPAC Name: 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)ccc(C([2H])([2H])[2H])c12
• InChI: InChI=1S/C38H36N4S/c1-21(2)30-19-27(26-11-9-8-10-12-26)20-31(22(3)4)35(30)42-34-25(7)39-18-17-32(34)41-37(42)29-15-13-23(5)33-28-16-14-24(6)40-38(28)43-36(29)33/h8-22H,1-7H3/i5D3,6D3
• InChIKey: ZSLAPDVLLRBYKT-SCPKHUGHSA-N
• XLogP: 10.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 156668544) is 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)ccc(C([2H])([2H])[2H])c12.

What is the InChIKey of 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is ZSLAPDVLLRBYKT-SCPKHUGHSA-N. The full InChI is InChI=1S/C38H36N4S/c1-21(2)30-19-27(26-11-9-8-10-12-26)20-31(22(3)4)35(30)42-34-25(7)39-18-17-32(34)41-37(42)29-15-13-23(5)33-28-16-14-24(6)40-38(28)43-36(29)33/h8-22H,1-7H3/i5D3,6D3.

What are the key properties of 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?

8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 586.84 g/mol, XLogP of 10.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156668544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).