About [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane
[2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 89433990) has the molecular formula C37H27BF2N2O2
and a molecular weight of 580.44 g/mol. Its IUPAC name is [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
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| PubChem CID | 89433990 |
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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 | [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
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| SMILES | COc1ccccc1C1=N/C(=C(/c2c3ccccc3cc3ccccc23)c2ccc(-c3ccccc3OC)n2B(F)F)C=C1 |
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| InChI | InChI=1S/C37H27BF2N2O2/c1-43-34-17-9-7-15-28(34)30-19-20-31(41-30)37(36-26-13-5-3-11-24(26)23-25-12-4-6-14-27(25)36)33-22-21-32(42(33)38(39)40)29-16-8-10-18-35(29)44-2/h3-23H,1-2H3/b37-31+ |
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| InChIKey | QWMAXPKGAFVRJO-USLOJTSYSA-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 89433990) is [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccccc1C1=N/C(=C(/c2c3ccccc3cc3ccccc23)c2ccc(-c3ccccc3OC)n2B(F)F)C=C1.
What is the InChIKey of [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is QWMAXPKGAFVRJO-USLOJTSYSA-N. The full InChI is InChI=1S/C37H27BF2N2O2/c1-43-34-17-9-7-15-28(34)30-19-20-31(41-30)37(36-26-13-5-3-11-24(26)23-25-12-4-6-14-27(25)36)33-22-21-32(42(33)38(39)40)29-16-8-10-18-35(29)44-2/h3-23H,1-2H3/b37-31+.
What are the key properties of [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane 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 [2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 89433990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).