1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine

C34H35N5S — CID 140593550

About 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine

1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine (PubChem CID 140593550) has the molecular formula C34H35N5S and a molecular weight of 545.76 g/mol. Its IUPAC name is 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine
• PubChem CID: 140593550
• Molecular Formula: C34H35N5S
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Sc2cccc(N3CN(C)c4ncccc43)c2)c1
• InChI: InChI=1S/C34H35N5S/c1-23(2)29-14-8-15-30(24(3)4)32(29)38-19-18-36-33(38)25-10-6-12-27(20-25)40-28-13-7-11-26(21-28)39-22-37(5)34-31(39)16-9-17-35-34/h6-21,23-24H,22H2,1-5H3
• InChIKey: BTJKMTTXDATEHC-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine?

The IUPAC name of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine (CID 140593550) is 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine?

The canonical SMILES for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Sc2cccc(N3CN(C)c4ncccc43)c2)c1.

What is the InChIKey of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine?

The InChIKey is BTJKMTTXDATEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5S/c1-23(2)29-14-8-15-30(24(3)4)32(29)38-19-18-36-33(38)25-10-6-12-27(20-25)40-28-13-7-11-26(21-28)39-22-37(5)34-31(39)16-9-17-35-34/h6-21,23-24H,22H2,1-5H3.

What are the key properties of 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine?

1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine has a molecular weight of 545.76 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]sulfanylphenyl]-3-methyl-2H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 140593550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).