About difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane
difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane (PubChem CID 89434029) has the molecular formula C37H27BF2N2O2
and a molecular weight of 580.44 g/mol. Its IUPAC name is difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane.
Molecular Properties
| Compound Name | difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane |
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| PubChem CID | 89434029 |
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| Molecular Formula | C37H27BF2N2O2 |
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| Molecular Weight | 580.44 g/mol |
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| Exact Mass | 580.21 |
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| IUPAC Name | difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane |
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| SMILES | COc1cc2ccccc2cc1C1=N/C(=C(/c2ccccc2)c2ccc(-c3cc4ccccc4cc3OC)n2B(F)F)C=C1 |
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| InChI | InChI=1S/C37H27BF2N2O2/c1-43-35-22-27-14-8-6-12-25(27)20-29(35)31-16-17-32(41-31)37(24-10-4-3-5-11-24)34-19-18-33(42(34)38(39)40)30-21-26-13-7-9-15-28(26)23-36(30)44-2/h3-23H,1-2H3/b37-32- |
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| InChIKey | COOWJKHDXKNIBP-FTTXPQLCSA-N |
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| XLogP | 9.07 |
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| TPSA | 35.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.44 |
| LogP ≤ 5 | 9.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane with MolForge
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Frequently Asked Questions
What is the IUPAC name of difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane?
The IUPAC name of difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane (CID 89434029) is difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane.
What is the SMILES notation for difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane?
The canonical SMILES for difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane is COc1cc2ccccc2cc1C1=N/C(=C(/c2ccccc2)c2ccc(-c3cc4ccccc4cc3OC)n2B(F)F)C=C1.
What is the InChIKey of difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane?
The InChIKey is COOWJKHDXKNIBP-FTTXPQLCSA-N. The full InChI is InChI=1S/C37H27BF2N2O2/c1-43-35-22-27-14-8-6-12-25(27)20-29(35)31-16-17-32(41-31)37(24-10-4-3-5-11-24)34-19-18-33(42(34)38(39)40)30-21-26-13-7-9-15-28(26)23-36(30)44-2/h3-23H,1-2H3/b37-32-.
What are the key properties of difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane?
difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane has a molecular weight of 580.44 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane is sourced from PubChem (CID 89434029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).