About 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde
4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde (PubChem CID 164900846) has the molecular formula C39H35BrN6O3
and a molecular weight of 715.65 g/mol. Its IUPAC name is 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde.
Molecular Properties
| Compound Name | 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde |
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| PubChem CID | 164900846 |
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| Molecular Formula | C39H35BrN6O3 |
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| Molecular Weight | 715.65 g/mol |
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| Exact Mass | 714.20 |
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| IUPAC Name | 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde |
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| SMILES | O=Cc1ccc(CN2C=CN(c3cc(N4C=CN(Cc5ccc(C=O)cc5)C4)c(Br)c(N4C=CN(Cc5ccc(C=O)cc5)C4)c3)C2)cc1 |
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| InChI | InChI=1S/C39H35BrN6O3/c40-39-37(45-17-14-42(28-45)22-31-3-9-34(25-48)10-4-31)19-36(44-16-13-41(27-44)21-30-1-7-33(24-47)8-2-30)20-38(39)46-18-15-43(29-46)23-32-5-11-35(26-49)12-6-32/h1-20,24-26H,21-23,27-29H2 |
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| InChIKey | VGZAGMHOBNXYGR-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 70.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 715.65 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde (CID 164900846) is 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde is O=Cc1ccc(CN2C=CN(c3cc(N4C=CN(Cc5ccc(C=O)cc5)C4)c(Br)c(N4C=CN(Cc5ccc(C=O)cc5)C4)c3)C2)cc1.
What is the InChIKey of 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde?
The InChIKey is VGZAGMHOBNXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrN6O3/c40-39-37(45-17-14-42(28-45)22-31-3-9-34(25-48)10-4-31)19-36(44-16-13-41(27-44)21-30-1-7-33(24-47)8-2-30)20-38(39)46-18-15-43(29-46)23-32-5-11-35(26-49)12-6-32/h1-20,24-26H,21-23,27-29H2.
What are the key properties of 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde?
4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde has a molecular weight of 715.65 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-bromo-3,5-bis[3-[(4-formylphenyl)methyl]-2H-imidazol-1-yl]phenyl]-2H-imidazol-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 164900846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).