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 |
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| PubChem CID | 18950904 |
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| Molecular Formula | C43H35BrN6O2 |
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| Molecular Weight | 747.70 g/mol |
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| Exact Mass | 746.20 |
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| IUPAC Name | 1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde |
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| SMILES | CCCCc1nc(C=O)cn1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1 |
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| 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 |
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| InChIKey | QEDFURYWZYUZIZ-UHFFFAOYSA-N |
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| XLogP | 9.76 |
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| TPSA | 91.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).