About cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline
cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline (PubChem CID 171735738) has the molecular formula C48H74NP2Pd+
and a molecular weight of 833.49 g/mol. Its IUPAC name is cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline.
Molecular Properties
| Compound Name | cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline |
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| PubChem CID | 171735738 |
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| Molecular Formula | C48H74NP2Pd+ |
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| Molecular Weight | 833.49 g/mol |
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| Exact Mass | 832.43 |
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| IUPAC Name | cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline |
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| SMILES | C1CCC([PH+](C23CC4CCC(C2)C(C4)C3)C23CC4CCC(C2)C(C4)C3)C1.CC(C)[PH+](C(C)C)C1CCCC1.Nc1ccccc1-c1[c-]cccc1.[Pd] |
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| InChI | InChI=1S/C25H39P.C12H10N.C11H23P.Pd/c1-2-4-23(3-1)26(24-11-17-5-7-19(13-24)21(9-17)15-24)25-12-18-6-8-20(14-25)22(10-18)16-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-9(2)12(10(3)4)11-7-5-6-8-11;/h17-23H,1-16H2;1-6,8-9H,13H2;9-11H,5-8H2,1-4H3;/q;-1;;/p+2 |
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| InChIKey | PHAJPZWXYPQOFS-UHFFFAOYSA-P |
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| XLogP | 13.77 |
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| TPSA | 26.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 833.49 |
| LogP ≤ 5 | 13.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline?
The IUPAC name of cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline (CID 171735738) is cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline.
What is the SMILES notation for cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline?
The canonical SMILES for cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline is C1CCC([PH+](C23CC4CCC(C2)C(C4)C3)C23CC4CCC(C2)C(C4)C3)C1.CC(C)[PH+](C(C)C)C1CCCC1.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline?
The InChIKey is PHAJPZWXYPQOFS-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H39P.C12H10N.C11H23P.Pd/c1-2-4-23(3-1)26(24-11-17-5-7-19(13-24)21(9-17)15-24)25-12-18-6-8-20(14-25)22(10-18)16-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-9(2)12(10(3)4)11-7-5-6-8-11;/h17-23H,1-16H2;1-6,8-9H,13H2;9-11H,5-8H2,1-4H3;/q;-1;;/p+2.
What are the key properties of cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline?
cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline has a molecular weight of 833.49 g/mol, XLogP of 13.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline is sourced from PubChem (CID 171735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).