2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

C44H39N7O — CID 67909979

About 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 67909979) has the molecular formula C44H39N7O and a molecular weight of 681.84 g/mol. Its IUPAC name is 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 67909979
• Molecular Formula: C44H39N7O
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.32
• IUPAC Name: 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2nc(OC)ccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H39N7O/c1-3-4-24-40-45-42-39(29-30-41(46-42)52-2)50(40)31-32-25-27-33(28-26-32)37-22-14-15-23-38(37)43-47-48-49-51(43)44(34-16-8-5-9-17-34,35-18-10-6-11-19-35)36-20-12-7-13-21-36/h5-23,25-30H,3-4,24,31H2,1-2H3
• InChIKey: XHHSNVYQBYVYAY-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 67909979) is 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2nc(OC)ccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is XHHSNVYQBYVYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N7O/c1-3-4-24-40-45-42-39(29-30-41(46-42)52-2)50(40)31-32-25-27-33(28-26-32)37-22-14-15-23-38(37)43-47-48-49-51(43)44(34-16-8-5-9-17-34,35-18-10-6-11-19-35)36-20-12-7-13-21-36/h5-23,25-30H,3-4,24,31H2,1-2H3.

What are the key properties of 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 681.84 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 67909979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).