About adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid (PubChem CID 164992510) has the molecular formula C39H44Br3F3O4S
and a molecular weight of 905.55 g/mol. Its IUPAC name is adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid.
Molecular Properties
| Compound Name | adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid |
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| PubChem CID | 164992510 |
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| Molecular Formula | C39H44Br3F3O4S |
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| Molecular Weight | 905.55 g/mol |
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| Exact Mass | 902.05 |
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| IUPAC Name | adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid |
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| SMILES | Brc1ccc(C23CC4CC(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1.Brc1ccccc1.O=S(=O)(O)C(F)(F)F.OC12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C22H22Br2.C10H16O.C6H5Br.CHF3O3S/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;11-10-4-7-1-8(5-10)3-9(2-7)6-10;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-8,15-16H,9-14H2;7-9,11H,1-6H2;1-5H;(H,5,6,7) |
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| InChIKey | HBEVWPCEESXZKC-UHFFFAOYSA-N |
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| XLogP | 11.79 |
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| TPSA | 74.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 905.55 |
| LogP ≤ 5 | 11.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The IUPAC name of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid (CID 164992510) is adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The canonical SMILES for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid is Brc1ccc(C23CC4CC(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1.Brc1ccccc1.O=S(=O)(O)C(F)(F)F.OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The InChIKey is HBEVWPCEESXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2.C10H16O.C6H5Br.CHF3O3S/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;11-10-4-7-1-8(5-10)3-9(2-7)6-10;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-8,15-16H,9-14H2;7-9,11H,1-6H2;1-5H;(H,5,6,7).
What are the key properties of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid has a molecular weight of 905.55 g/mol, XLogP of 11.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 164992510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).