About 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (PubChem CID 158591615) has the molecular formula C74H63Br2I
and a molecular weight of 1239.03 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.
Molecular Properties
| Compound Name | 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene |
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| PubChem CID | 158591615 |
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| Molecular Formula | C74H63Br2I |
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| Molecular Weight | 1239.03 g/mol |
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| Exact Mass | 1236.23 |
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| IUPAC Name | 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene |
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| SMILES | Brc1ccc(I)cc1.C#Cc1ccc(C)cc1.Cc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(C#Cc2ccc(Br)cc2)cc1.Cc1ccc(CCc2ccc(-c3ccc(C)cc3)cc2)cc1 |
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| InChI | InChI=1S/C22H22.C22H18.C15H11Br.C9H8.C6H4BrI/c2*1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14;1-3-9-6-4-8(2)5-7-9;7-5-1-3-6(8)4-2-5/h3-8,11-16H,9-10H2,1-2H3;3-8,11-16H,1-2H3;2-5,8-11H,1H3;1,4-7H,2H3;1-4H |
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| InChIKey | HUMYBJZUCFUMLA-UHFFFAOYSA-N |
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| XLogP | 20.31 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 77 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1239.03 |
| LogP ≤ 5 | 20.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene (CID 158591615) is 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is Brc1ccc(I)cc1.C#Cc1ccc(C)cc1.Cc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(C#Cc2ccc(Br)cc2)cc1.Cc1ccc(CCc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
The InChIKey is HUMYBJZUCFUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.C22H18.C15H11Br.C9H8.C6H4BrI/c2*1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14;1-3-9-6-4-8(2)5-7-9;7-5-1-3-6(8)4-2-5/h3-8,11-16H,9-10H2,1-2H3;3-8,11-16H,1-2H3;2-5,8-11H,1H3;1,4-7H,2H3;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene?
1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene has a molecular weight of 1239.03 g/mol, XLogP of 20.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 158591615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).