About [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane
[2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane (PubChem CID 90360614) has the molecular formula C39H41BF2N2O2
and a molecular weight of 618.58 g/mol. Its IUPAC name is [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane |
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| PubChem CID | 90360614 |
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| Molecular Formula | C39H41BF2N2O2 |
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| Molecular Weight | 618.58 g/mol |
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| Exact Mass | 618.32 |
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| IUPAC Name | [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane |
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| SMILES | CCCCOc1ccc2cc(-c3ccc(/C=C4/C=CC(C)(c5ccc6cc(OCCCC)ccc6c5)N4C)n3B(F)F)ccc2c1 |
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| InChI | InChI=1S/C39H41BF2N2O2/c1-5-7-21-45-36-16-12-28-23-32(10-9-30(28)25-36)38-18-15-35(44(38)40(41)42)27-34-19-20-39(3,43(34)4)33-14-11-31-26-37(46-22-8-6-2)17-13-29(31)24-33/h9-20,23-27H,5-8,21-22H2,1-4H3/b34-27- |
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| InChIKey | YRFBDORZONKKSH-YLHCSOALSA-N |
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| XLogP | 10.35 |
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| TPSA | 26.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.58 |
| LogP ≤ 5 | 10.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane (CID 90360614) is [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane is CCCCOc1ccc2cc(-c3ccc(/C=C4/C=CC(C)(c5ccc6cc(OCCCC)ccc6c5)N4C)n3B(F)F)ccc2c1.
What is the InChIKey of [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane?
The InChIKey is YRFBDORZONKKSH-YLHCSOALSA-N. The full InChI is InChI=1S/C39H41BF2N2O2/c1-5-7-21-45-36-16-12-28-23-32(10-9-30(28)25-36)38-18-15-35(44(38)40(41)42)27-34-19-20-39(3,43(34)4)33-14-11-31-26-37(46-22-8-6-2)17-13-29(31)24-33/h9-20,23-27H,5-8,21-22H2,1-4H3/b34-27-.
What are the key properties of [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane?
[2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane has a molecular weight of 618.58 g/mol, XLogP of 10.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-butoxynaphthalen-2-yl)-5-[(Z)-[5-(6-butoxynaphthalen-2-yl)-1,5-dimethylpyrrol-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 90360614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).