About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 140941040) has the molecular formula C39H34F2N2O3S
and a molecular weight of 648.78 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
Molecular Properties
| Compound Name | [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate |
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| PubChem CID | 140941040 |
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| Molecular Formula | C39H34F2N2O3S |
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| Molecular Weight | 648.78 g/mol |
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| Exact Mass | 648.23 |
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| IUPAC Name | [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate |
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| SMILES | O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)CC12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C39H34F2N2O3S/c40-39(41,24-38-21-25-18-26(22-38)20-27(19-25)23-38)47(44,45)46-34-17-9-8-16-33(34)37-42-35-31-14-6-4-12-29(31)30-13-5-7-15-32(30)36(35)43(37)28-10-2-1-3-11-28/h1-17,25-27H,18-24H2 |
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| InChIKey | CETHAJMQFZRQRA-UHFFFAOYSA-N |
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| XLogP | 9.91 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.78 |
| LogP ≤ 5 | 9.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 140941040) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is CETHAJMQFZRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N2O3S/c40-39(41,24-38-21-25-18-26(22-38)20-27(19-25)23-38)47(44,45)46-34-17-9-8-16-33(34)37-42-35-31-14-6-4-12-29(31)30-13-5-7-15-32(30)36(35)43(37)28-10-2-1-3-11-28/h1-17,25-27H,18-24H2.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 648.78 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140941040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).