2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde

C40H33ClN6O — CID 87588272

About 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde

2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde (PubChem CID 87588272) has the molecular formula C40H33ClN6O and a molecular weight of 649.20 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
• PubChem CID: 87588272
• Molecular Formula: C40H33ClN6O
• Molecular Weight: 649.20 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
• SMILES: CCCCc1nc(Cl)c(C=O)n1-c1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H33ClN6O/c1-2-3-23-37-42-38(41)36(28-48)46(37)33-26-24-29(25-27-33)34-21-13-14-22-35(34)39-43-45-47(44-39)40(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-22,24-28H,2-3,23H2,1H3
• InChIKey: OIWFHDULUKFLME-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.20
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The IUPAC name of 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde (CID 87588272) is 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde.

What is the SMILES notation for 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The canonical SMILES for 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde is CCCCc1nc(Cl)c(C=O)n1-c1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The InChIKey is OIWFHDULUKFLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33ClN6O/c1-2-3-23-37-42-38(41)36(28-48)46(37)33-26-24-29(25-27-33)34-21-13-14-22-35(34)39-43-45-47(44-39)40(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-22,24-28H,2-3,23H2,1H3.

What are the key properties of 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde has a molecular weight of 649.20 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 87588272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).