2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde

C40H36N6O — CID 154396351

About 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde

2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde (PubChem CID 154396351) has the molecular formula C40H36N6O and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
• PubChem CID: 154396351
• Molecular Formula: C40H36N6O
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.30
• IUPAC Name: 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
• SMILES: CCCCc1ncc(C=O)n1-c1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1
• InChI: InChI=1S/C40H36N6O/c1-2-3-23-38-41-28-35(29-47)45(38)34-26-24-30(25-27-34)36-21-13-14-22-37(36)39-42-44-46(43-39)40(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,24-29,44H,2-3,23H2,1H3,(H,42,43)
• InChIKey: XFCVNBSAPYZUAD-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
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-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The IUPAC name of 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde (CID 154396351) is 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde.

What is the SMILES notation for 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The canonical SMILES for 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde is CCCCc1ncc(C=O)n1-c1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1.

What is the InChIKey of 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

The InChIKey is XFCVNBSAPYZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O/c1-2-3-23-38-41-28-35(29-47)45(38)34-26-24-30(25-27-34)36-21-13-14-22-37(36)39-42-44-46(43-39)40(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,24-29,44H,2-3,23H2,1H3,(H,42,43).

What are the key properties of 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde?

2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde has a molecular weight of 616.77 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 154396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).