3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

C49H40BrN7 — CID 167346351

About 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 167346351) has the molecular formula C49H40BrN7 and a molecular weight of 806.81 g/mol. Its IUPAC name is 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• PubChem CID: 167346351
• Molecular Formula: C49H40BrN7
• Molecular Weight: 806.81 g/mol
• Exact Mass: 805.25
• IUPAC Name: 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3ccc(Br)cc3)ccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H40BrN7/c1-4-45-52-46-33(2)30-34(3)51-48(46)56(45)32-35-20-22-37(23-21-35)44-31-38(36-24-27-42(50)28-25-36)26-29-43(44)47-53-55-57(54-47)49(39-14-8-5-9-15-39,40-16-10-6-11-17-40)41-18-12-7-13-19-41/h5-31H,4,32H2,1-3H3
• InChIKey: OZDDSQADFPVREP-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.81
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 167346351) is 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3ccc(Br)cc3)ccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The InChIKey is OZDDSQADFPVREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40BrN7/c1-4-45-52-46-33(2)30-34(3)51-48(46)56(45)32-35-20-22-37(23-21-35)44-31-38(36-24-27-42(50)28-25-36)26-29-43(44)47-53-55-57(54-47)49(39-14-8-5-9-15-39,40-16-10-6-11-17-40)41-18-12-7-13-19-41/h5-31H,4,32H2,1-3H3.

What are the key properties of 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 806.81 g/mol, XLogP of 11.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 167346351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).