2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C41H36N6O2 — CID 58088897

About 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 58088897) has the molecular formula C41H36N6O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 58088897
• Molecular Formula: C41H36N6O2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.29
• IUPAC Name: 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(C(=O)O)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C41H36N6O2/c1-2-3-23-38-42-37(40(48)49)29-46(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)39-43-44-45-47(39)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,29H,2-3,23,28H2,1H3,(H,48,49)
• InChIKey: LLGARMKMKXIBJY-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
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-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 58088897) is 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(C(=O)O)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is LLGARMKMKXIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O2/c1-2-3-23-38-42-37(40(48)49)29-46(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)39-43-44-45-47(39)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,29H,2-3,23,28H2,1H3,(H,48,49).

What are the key properties of 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 644.78 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 58088897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).