About (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane
(2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane (PubChem CID 67395796) has the molecular formula C50H42B2N2O3
and a molecular weight of 740.52 g/mol. Its IUPAC name is (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane.
Molecular Properties
| Compound Name | (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane |
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| PubChem CID | 67395796 |
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| Molecular Formula | C50H42B2N2O3 |
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| Molecular Weight | 740.52 g/mol |
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| Exact Mass | 740.34 |
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| IUPAC Name | (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane |
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| SMILES | c1ccc(COc2ccccc2B(c2ccccn2)C(OC(B(c2ccccn2)c2ccccc2OCc2ccccc2)c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C50H42B2N2O3/c1-5-21-39(22-6-1)37-55-45-31-15-13-29-43(45)51(47-33-17-19-35-53-47)49(41-25-9-3-10-26-41)57-50(42-27-11-4-12-28-42)52(48-34-18-20-36-54-48)44-30-14-16-32-46(44)56-38-40-23-7-2-8-24-40/h1-36,49-50H,37-38H2 |
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| InChIKey | PHNSDRRIPRCHQH-UHFFFAOYSA-N |
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| XLogP | 8.13 |
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| TPSA | 53.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 740.52 |
| LogP ≤ 5 | 8.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane?
The IUPAC name of (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane (CID 67395796) is (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane.
What is the SMILES notation for (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane?
The canonical SMILES for (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane is c1ccc(COc2ccccc2B(c2ccccn2)C(OC(B(c2ccccn2)c2ccccc2OCc2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane?
The InChIKey is PHNSDRRIPRCHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42B2N2O3/c1-5-21-39(22-6-1)37-55-45-31-15-13-29-43(45)51(47-33-17-19-35-53-47)49(41-25-9-3-10-26-41)57-50(42-27-11-4-12-28-42)52(48-34-18-20-36-54-48)44-30-14-16-32-46(44)56-38-40-23-7-2-8-24-40/h1-36,49-50H,37-38H2.
What are the key properties of (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane?
(2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane has a molecular weight of 740.52 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylmethoxyphenyl)-[phenyl-[phenyl-[(2-phenylmethoxyphenyl)-pyridin-2-ylboranyl]methoxy]methyl]-pyridin-2-ylborane is sourced from PubChem (CID 67395796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).