About [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane
[2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane (PubChem CID 102416906) has the molecular formula C50H60BBrF2N2O9
and a molecular weight of 961.75 g/mol. Its IUPAC name is [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane |
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| PubChem CID | 102416906 |
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| Molecular Formula | C50H60BBrF2N2O9 |
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| Molecular Weight | 961.75 g/mol |
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| Exact Mass | 960.35 |
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| IUPAC Name | [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane |
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| SMILES | COCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCCBr)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1 |
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| InChI | InChI=1S/C50H60BBrF2N2O9/c1-38-36-43(14-6-40-8-16-45(17-9-40)64-34-32-61-30-28-59-26-24-57-3)55-49(38)48(42-12-20-47(21-13-42)63-23-5-22-52)50-39(2)37-44(56(50)51(53)54)15-7-41-10-18-46(19-11-41)65-35-33-62-31-29-60-27-25-58-4/h6-21,36-37H,5,22-35H2,1-4H3/b14-6+,15-7+,49-48- |
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| InChIKey | SEJYELMZELHHHG-PWMHSNJBSA-N |
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| XLogP | 9.89 |
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| TPSA | 100.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 961.75 |
| LogP ≤ 5 | 9.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane (CID 102416906) is [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane is COCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCCBr)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1.
What is the InChIKey of [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane?
The InChIKey is SEJYELMZELHHHG-PWMHSNJBSA-N. The full InChI is InChI=1S/C50H60BBrF2N2O9/c1-38-36-43(14-6-40-8-16-45(17-9-40)64-34-32-61-30-28-59-26-24-57-3)55-49(38)48(42-12-20-47(21-13-42)63-23-5-22-52)50-39(2)37-44(56(50)51(53)54)15-7-41-10-18-46(19-11-41)65-35-33-62-31-29-60-27-25-58-4/h6-21,36-37H,5,22-35H2,1-4H3/b14-6+,15-7+,49-48-.
What are the key properties of [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane has a molecular weight of 961.75 g/mol, XLogP of 9.89, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[4-(3-bromopropoxy)phenyl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 102416906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).