About [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 45272114) has the molecular formula C23H26BF2N3O2
and a molecular weight of 425.29 g/mol. Its IUPAC name is [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane |
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| PubChem CID | 45272114 |
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| Molecular Formula | C23H26BF2N3O2 |
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| Molecular Weight | 425.29 g/mol |
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| Exact Mass | 425.21 |
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| IUPAC Name | [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane |
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| SMILES | CCC1=C(C)/C(=C(\c2ccc([N+](=O)[O-])cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C |
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| InChI | InChI=1S/C23H26BF2N3O2/c1-7-19-13(3)22(27-15(19)5)21(17-9-11-18(12-10-17)29(30)31)23-14(4)20(8-2)16(6)28(23)24(25)26/h9-12H,7-8H2,1-6H3/b22-21- |
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| InChIKey | FRDMSXYNWFVNPK-DQRAZIAOSA-N |
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| XLogP | 6.31 |
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| TPSA | 60.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 425.29 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 45272114) is [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CCC1=C(C)/C(=C(\c2ccc([N+](=O)[O-])cc2)c2c(C)c(CC)c(C)n2B(F)F)N=C1C.
What is the InChIKey of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is FRDMSXYNWFVNPK-DQRAZIAOSA-N. The full InChI is InChI=1S/C23H26BF2N3O2/c1-7-19-13(3)22(27-15(19)5)21(17-9-11-18(12-10-17)29(30)31)23-14(4)20(8-2)16(6)28(23)24(25)26/h9-12H,7-8H2,1-6H3/b22-21-.
What are the key properties of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 425.29 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 45272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).