About [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane
[1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane (PubChem CID 138973571) has the molecular formula C46H64N4P+
and a molecular weight of 704.02 g/mol. Its IUPAC name is [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane.
Molecular Properties
| Compound Name | [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane |
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| PubChem CID | 138973571 |
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| Molecular Formula | C46H64N4P+ |
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| Molecular Weight | 704.02 g/mol |
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| Exact Mass | 703.49 |
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| IUPAC Name | [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane |
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| SMILES | c1c[n+](C23CC4CC(CC(C4)C2)C3)c(P=c2n(C34CC5CC(CC(C5)C3)C4)ccn2C23CC4CC(CC(C4)C2)C3)n1C12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C46H64N4P/c1-2-48(44-20-32-8-33(21-44)10-34(9-32)22-44)41(47(1)43-17-29-5-30(18-43)7-31(6-29)19-43)51-42-49(45-23-35-11-36(24-45)13-37(12-35)25-45)3-4-50(42)46-26-38-14-39(27-46)16-40(15-38)28-46/h1-4,29-40H,5-28H2/q+1 |
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| InChIKey | ZJJJMVXZKQBKNE-UHFFFAOYSA-N |
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| XLogP | 9.88 |
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| TPSA | 18.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.02 |
| LogP ≤ 5 | 9.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane?
The IUPAC name of [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane (CID 138973571) is [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane.
What is the SMILES notation for [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane?
The canonical SMILES for [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane is c1c[n+](C23CC4CC(CC(C4)C2)C3)c(P=c2n(C34CC5CC(CC(C5)C3)C4)ccn2C23CC4CC(CC(C4)C2)C3)n1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane?
The InChIKey is ZJJJMVXZKQBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N4P/c1-2-48(44-20-32-8-33(21-44)10-34(9-32)22-44)41(47(1)43-17-29-5-30(18-43)7-31(6-29)19-43)51-42-49(45-23-35-11-36(24-45)13-37(12-35)25-45)3-4-50(42)46-26-38-14-39(27-46)16-40(15-38)28-46/h1-4,29-40H,5-28H2/q+1.
What are the key properties of [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane?
[1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane has a molecular weight of 704.02 g/mol, XLogP of 9.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(1-adamantyl)imidazol-1-ium-2-yl]-[1,3-bis(1-adamantyl)imidazol-2-ylidene]phosphane is sourced from PubChem (CID 138973571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).