3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid

C47H40N6O2 — CID 67813480

About 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid

3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid (PubChem CID 67813480) has the molecular formula C47H40N6O2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid
• PubChem CID: 67813480
• Molecular Formula: C47H40N6O2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.32
• IUPAC Name: 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid
• SMILES: CCCCc1nc(-c2cccc(C(=O)O)c2)cn1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C47H40N6O2/c1-2-3-27-44-48-43(36-19-16-20-37(31-36)46(54)55)33-52(44)32-34-28-29-41(35-17-8-4-9-18-35)42(30-34)45-49-50-51-53(45)47(38-21-10-5-11-22-38,39-23-12-6-13-24-39)40-25-14-7-15-26-40/h4-26,28-31,33H,2-3,27,32H2,1H3,(H,54,55)
• InChIKey: BRRPEUQYPOSHEF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	9.80
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 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid?

The IUPAC name of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid (CID 67813480) is 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid.

What is the SMILES notation for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid?

The canonical SMILES for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid is CCCCc1nc(-c2cccc(C(=O)O)c2)cn1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid?

The InChIKey is BRRPEUQYPOSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N6O2/c1-2-3-27-44-48-43(36-19-16-20-37(31-36)46(54)55)33-52(44)32-34-28-29-41(35-17-8-4-9-18-35)42(30-34)45-49-50-51-53(45)47(38-21-10-5-11-22-38,39-23-12-6-13-24-39)40-25-14-7-15-26-40/h4-26,28-31,33H,2-3,27,32H2,1H3,(H,54,55).

What are the key properties of 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid?

3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid has a molecular weight of 720.88 g/mol, XLogP of 9.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid is sourced from PubChem (CID 67813480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).