About 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol
4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol (PubChem CID 136704415) has the molecular formula C47H55BF2N2O9
and a molecular weight of 840.77 g/mol. Its IUPAC name is 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol.
Molecular Properties
| Compound Name | 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol |
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| PubChem CID | 136704415 |
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| Molecular Formula | C47H55BF2N2O9 |
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| Molecular Weight | 840.77 g/mol |
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| Exact Mass | 840.40 |
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| IUPAC Name | 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol |
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| SMILES | COCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(O)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1 |
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| InChI | InChI=1S/C47H55BF2N2O9/c1-35-33-40(13-5-37-7-17-43(18-8-37)60-31-29-58-27-25-56-23-21-54-3)51-46(35)45(39-11-15-42(53)16-12-39)47-36(2)34-41(52(47)48(49)50)14-6-38-9-19-44(20-10-38)61-32-30-59-28-26-57-24-22-55-4/h5-20,33-34,53H,21-32H2,1-4H3/b13-5+,14-6+,46-45- |
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| InChIKey | VPMYXYKORBNHFY-NCRIIHMMSA-N |
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| XLogP | 8.44 |
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| TPSA | 111.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 840.77 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol?
The IUPAC name of 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol (CID 136704415) is 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol.
What is the SMILES notation for 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol?
The canonical SMILES for 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol is COCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(O)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1.
What is the InChIKey of 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol?
The InChIKey is VPMYXYKORBNHFY-NCRIIHMMSA-N. The full InChI is InChI=1S/C47H55BF2N2O9/c1-35-33-40(13-5-37-7-17-43(18-8-37)60-31-29-58-27-25-56-23-21-54-3)51-46(35)45(39-11-15-42(53)16-12-39)47-36(2)34-41(52(47)48(49)50)14-6-38-9-19-44(20-10-38)61-32-30-59-28-26-57-24-22-55-4/h5-20,33-34,53H,21-32H2,1-4H3/b13-5+,14-6+,46-45-.
What are the key properties of 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol?
4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol has a molecular weight of 840.77 g/mol, XLogP of 8.44, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenol is sourced from PubChem (CID 136704415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).