About difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane
difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane (PubChem CID 88971470) has the molecular formula C33H27BF2N2
and a molecular weight of 500.40 g/mol. Its IUPAC name is difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane.
Molecular Properties
| Compound Name | difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane |
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| PubChem CID | 88971470 |
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| Molecular Formula | C33H27BF2N2 |
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| Molecular Weight | 500.40 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane |
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| SMILES | Cc1ccc(C2=CC(c3ccccc3)=N/C2=C\C2=C3C=CC=CC3C(c3ccc(C)cc3)N2B(F)F)cc1 |
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| InChI | InChI=1S/C33H27BF2N2/c1-22-12-16-24(17-13-22)29-20-30(25-8-4-3-5-9-25)37-31(29)21-32-27-10-6-7-11-28(27)33(38(32)34(35)36)26-18-14-23(2)15-19-26/h3-21,28,33H,1-2H3/b31-21- |
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| InChIKey | AGIISFFZACFZNJ-YQYKVWLJSA-N |
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| XLogP | 8.05 |
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| TPSA | 15.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.40 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane?
The IUPAC name of difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane (CID 88971470) is difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane.
What is the SMILES notation for difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane?
The canonical SMILES for difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane is Cc1ccc(C2=CC(c3ccccc3)=N/C2=C\C2=C3C=CC=CC3C(c3ccc(C)cc3)N2B(F)F)cc1.
What is the InChIKey of difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane?
The InChIKey is AGIISFFZACFZNJ-YQYKVWLJSA-N. The full InChI is InChI=1S/C33H27BF2N2/c1-22-12-16-24(17-13-22)29-20-30(25-8-4-3-5-9-25)37-31(29)21-32-27-10-6-7-11-28(27)33(38(32)34(35)36)26-18-14-23(2)15-19-26/h3-21,28,33H,1-2H3/b31-21-.
What are the key properties of difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane?
difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane has a molecular weight of 500.40 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[1-(4-methylphenyl)-3-[(Z)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-1,7a-dihydroisoindol-2-yl]borane is sourced from PubChem (CID 88971470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).