2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

C43H37N7 — CID 67943952

About 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 67943952) has the molecular formula C43H37N7 and a molecular weight of 651.82 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 67943952
• Molecular Formula: C43H37N7
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.31
• IUPAC Name: 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H37N7/c1-2-3-25-40-45-39-24-15-30-44-42(39)49(40)31-32-26-28-33(29-27-32)37-22-13-14-23-38(37)41-46-47-48-50(41)43(34-16-7-4-8-17-34,35-18-9-5-10-19-35)36-20-11-6-12-21-36/h4-24,26-30H,2-3,25,31H2,1H3
• InChIKey: VMKXRKNTGSOBBV-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	8.98
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 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 67943952) is 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is VMKXRKNTGSOBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N7/c1-2-3-25-40-45-39-24-15-30-44-42(39)49(40)31-32-26-28-33(29-27-32)37-22-13-14-23-38(37)41-46-47-48-50(41)43(34-16-7-4-8-17-34,35-18-9-5-10-19-35)36-20-11-6-12-21-36/h4-24,26-30H,2-3,25,31H2,1H3.

What are the key properties of 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 651.82 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 67943952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).