About [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 59307456) has the molecular formula C49H39BF2N2O4
and a molecular weight of 768.67 g/mol. Its IUPAC name is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
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| PubChem CID | 59307456 |
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| Molecular Formula | C49H39BF2N2O4 |
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| Molecular Weight | 768.67 g/mol |
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| Exact Mass | 768.30 |
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| IUPAC Name | [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
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| SMILES | COc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccc(-c3ccccc3)cc2)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1 |
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| InChI | InChI=1S/C49H39BF2N2O4/c1-55-39-22-14-34(15-23-39)43-30-45(36-18-26-41(57-3)27-19-36)53-48(43)47(38-12-10-33(11-13-38)32-8-6-5-7-9-32)49-44(35-16-24-40(56-2)25-17-35)31-46(54(49)50(51)52)37-20-28-42(58-4)29-21-37/h5-31H,1-4H3/b48-47- |
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| InChIKey | HEZTWOCHUGVGDS-LGBQDSDHSA-N |
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| XLogP | 11.64 |
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| TPSA | 54.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 768.67 |
| LogP ≤ 5 | 11.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 59307456) is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccc(-c3ccccc3)cc2)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1.
What is the InChIKey of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is HEZTWOCHUGVGDS-LGBQDSDHSA-N. The full InChI is InChI=1S/C49H39BF2N2O4/c1-55-39-22-14-34(15-23-39)43-30-45(36-18-26-41(57-3)27-19-36)53-48(43)47(38-12-10-33(11-13-38)32-8-6-5-7-9-32)49-44(35-16-24-40(56-2)25-17-35)31-46(54(49)50(51)52)37-20-28-42(58-4)29-21-37/h5-31H,1-4H3/b48-47-.
What are the key properties of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 768.67 g/mol, XLogP of 11.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 59307456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).