About [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium (PubChem CID 173166301) has the molecular formula C42H66N2Pd-2
and a molecular weight of 705.42 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium.
Molecular Properties
| Compound Name | [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium |
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| PubChem CID | 173166301 |
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| Molecular Formula | C42H66N2Pd-2 |
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| Molecular Weight | 705.42 g/mol |
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| Exact Mass | 704.43 |
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| IUPAC Name | [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium |
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| SMILES | CCCCCCCCc1c(C)cc(C2=C(CC)C(CCCC)=C(c3cc(C)c(CCCCCCCC)c(C)c3)[N+]2=[N-])cc1C.[H-].[H-].[Pd] |
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| InChI | InChI=1S/C42H64N2.Pd.2H/c1-9-13-16-18-20-22-25-38-31(5)27-35(28-32(38)6)41-37(12-4)40(24-15-11-3)42(44(41)43)36-29-33(7)39(34(8)30-36)26-23-21-19-17-14-10-2;;;/h27-30H,9-26H2,1-8H3;;;/q;;2*-1 |
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| InChIKey | VPXGKEKVPXJMGG-UHFFFAOYSA-N |
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| XLogP | 13.72 |
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| TPSA | 25.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 705.42 |
| LogP ≤ 5 | 13.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium?
The IUPAC name of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium (CID 173166301) is [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium is CCCCCCCCc1c(C)cc(C2=C(CC)C(CCCC)=C(c3cc(C)c(CCCCCCCC)c(C)c3)[N+]2=[N-])cc1C.[H-].[H-].[Pd].
What is the InChIKey of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium?
The InChIKey is VPXGKEKVPXJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2.Pd.2H/c1-9-13-16-18-20-22-25-38-31(5)27-35(28-32(38)6)41-37(12-4)40(24-15-11-3)42(44(41)43)36-29-33(7)39(34(8)30-36)26-23-21-19-17-14-10-2;;;/h27-30H,9-26H2,1-8H3;;;/q;;2*-1.
What are the key properties of [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium?
[3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium has a molecular weight of 705.42 g/mol, XLogP of 13.72, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3,5-dimethyl-4-octylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;hydride;palladium is sourced from PubChem (CID 173166301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).