1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde

C43H35BrN6O2 — CID 18950904

About 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde

1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde (PubChem CID 18950904) has the molecular formula C43H35BrN6O2 and a molecular weight of 747.70 g/mol. Its IUPAC name is 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde
• PubChem CID: 18950904
• Molecular Formula: C43H35BrN6O2
• Molecular Weight: 747.70 g/mol
• Exact Mass: 746.20
• IUPAC Name: 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde
• SMILES: CCCCc1nc(C=O)cn1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
• InChI: InChI=1S/C43H35BrN6O2/c1-2-3-23-39-45-34(29-51)28-49(39)27-30-24-25-38-37(26-30)40(44)41(52-38)35-21-13-14-22-36(35)42-46-48-50(47-42)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,24-26,28-29H,2-3,23,27H2,1H3
• InChIKey: QEDFURYWZYUZIZ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 91.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.70
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde?

The IUPAC name of 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde (CID 18950904) is 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde.

What is the SMILES notation for 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde?

The canonical SMILES for 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde is CCCCc1nc(C=O)cn1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1.

What is the InChIKey of 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde?

The InChIKey is QEDFURYWZYUZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BrN6O2/c1-2-3-23-39-45-34(29-51)28-49(39)27-30-24-25-38-37(26-30)40(44)41(52-38)35-21-13-14-22-36(35)42-46-48-50(47-42)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,24-26,28-29H,2-3,23,27H2,1H3.

What are the key properties of 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde?

1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde has a molecular weight of 747.70 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde is sourced from PubChem (CID 18950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).