4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C44H38N6 — CID 67921412

About 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 67921412) has the molecular formula C44H38N6 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• PubChem CID: 67921412
• Molecular Formula: C44H38N6
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.32
• IUPAC Name: 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• SMILES: CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C44H38N6/c1-3-16-41-45-42-32(2)17-15-26-40(42)49(41)31-33-27-29-34(30-28-33)38-24-13-14-25-39(38)43-46-48-50(47-43)44(35-18-7-4-8-19-35,36-20-9-5-10-21-36)37-22-11-6-12-23-37/h4-15,17-30H,3,16,31H2,1-2H3
• InChIKey: PSNZBFFKNGBTRH-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The IUPAC name of 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 67921412) is 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

What is the SMILES notation for 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The canonical SMILES for 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The InChIKey is PSNZBFFKNGBTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N6/c1-3-16-41-45-42-32(2)17-15-26-40(42)49(41)31-33-27-29-34(30-28-33)38-24-13-14-25-39(38)43-46-48-50(47-43)44(35-18-7-4-8-19-35,36-20-9-5-10-21-36)37-22-11-6-12-23-37/h4-15,17-30H,3,16,31H2,1-2H3.

What are the key properties of 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 650.83 g/mol, XLogP of 9.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 67921412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).