About 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid
1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid (PubChem CID 158407043) has the molecular formula C106H75B2Br2IO4
and a molecular weight of 1721.10 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid.
Molecular Properties
| Compound Name | 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid |
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| PubChem CID | 158407043 |
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| Molecular Formula | C106H75B2Br2IO4 |
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| Molecular Weight | 1721.10 g/mol |
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| Exact Mass | 1718.33 |
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| IUPAC Name | 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid |
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| SMILES | Brc1cccc(-c2ccc(-c3ccccc3)c3ccccc23)c1.Brc1cccc(I)c1.OB(O)c1ccc(-c2ccc3ccccc3c2)c2ccccc12.OB(O)c1ccc(-c2ccccc2)c2ccccc12.c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)c5ccccc45)c3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C42H28.C22H15Br.C20H15BO2.C16H13BO2.C6H4BrI/c1-2-12-30(13-3-1)35-23-24-36(40-18-7-6-17-39(35)40)32-15-10-16-33(28-32)37-25-26-38(42-20-9-8-19-41(37)42)34-22-21-29-11-4-5-14-31(29)27-34;23-18-10-6-9-17(15-18)20-14-13-19(16-7-2-1-3-8-16)21-11-4-5-12-22(20)21;22-21(23)20-12-11-17(18-7-3-4-8-19(18)20)16-10-9-14-5-1-2-6-15(14)13-16;18-17(19)16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16;7-5-2-1-3-6(8)4-5/h1-28H;1-15H;1-13,22-23H;1-11,18-19H;1-4H |
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| InChIKey | GYVFJEWLUVUYIC-UHFFFAOYSA-N |
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| XLogP | 27.33 |
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| TPSA | 80.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 115 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1721.10 |
| LogP ≤ 5 | 27.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid?
The IUPAC name of 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid (CID 158407043) is 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid?
The canonical SMILES for 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid is Brc1cccc(-c2ccc(-c3ccccc3)c3ccccc23)c1.Brc1cccc(I)c1.OB(O)c1ccc(-c2ccc3ccccc3c2)c2ccccc12.OB(O)c1ccc(-c2ccccc2)c2ccccc12.c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)c5ccccc45)c3)c3ccccc23)cc1.
What is the InChIKey of 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid?
The InChIKey is GYVFJEWLUVUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C22H15Br.C20H15BO2.C16H13BO2.C6H4BrI/c1-2-12-30(13-3-1)35-23-24-36(40-18-7-6-17-39(35)40)32-15-10-16-33(28-32)37-25-26-38(42-20-9-8-19-41(37)42)34-22-21-29-11-4-5-14-31(29)27-34;23-18-10-6-9-17(15-18)20-14-13-19(16-7-2-1-3-8-16)21-11-4-5-12-22(20)21;22-21(23)20-12-11-17(18-7-3-4-8-19(18)20)16-10-9-14-5-1-2-6-15(14)13-16;18-17(19)16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16;7-5-2-1-3-6(8)4-5/h1-28H;1-15H;1-13,22-23H;1-11,18-19H;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid?
1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid has a molecular weight of 1721.10 g/mol, XLogP of 27.33, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 158407043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).