About 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one
2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one (PubChem CID 159795169) has the molecular formula C56H78N7O5Pd-
and a molecular weight of 1035.70 g/mol. Its IUPAC name is 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one |
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| PubChem CID | 159795169 |
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| Molecular Formula | C56H78N7O5Pd- |
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| Molecular Weight | 1035.70 g/mol |
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| Exact Mass | 1034.51 |
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| IUPAC Name | 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one |
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| SMILES | CC.CC.CC.CC.CC.CC.N.NC(=O)c1ccccc1N.O=CO.O=Cc1ccccc1.O=c1[nH]c(-c2ccccc2)nc2ccccc12.[CH3-].[Pd].c1ccc(-c2ncc3ccccc3n2)cc1 |
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| InChI | InChI=1S/C14H10N2O.C14H10N2.C7H8N2O.C7H6O.6C2H6.CH2O2.CH3.H3N.Pd/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;8-6-4-2-1-3-5(6)7(9)10;8-6-7-4-2-1-3-5-7;6*1-2;2-1-3;;;/h1-9H,(H,15,16,17);1-10H;1-4H,8H2,(H2,9,10);1-6H;6*1-2H3;1H,(H,2,3);2*1H3;/q;;;;;;;;;;;-1;; |
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| InChIKey | DCYOGMKOZRZUHF-UHFFFAOYSA-N |
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| XLogP | 14.22 |
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| TPSA | 230.01 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1035.70 |
| LogP ≤ 5 | 14.22 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one?
The IUPAC name of 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one (CID 159795169) is 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one?
The canonical SMILES for 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one is CC.CC.CC.CC.CC.CC.N.NC(=O)c1ccccc1N.O=CO.O=Cc1ccccc1.O=c1[nH]c(-c2ccccc2)nc2ccccc12.[CH3-].[Pd].c1ccc(-c2ncc3ccccc3n2)cc1.
What is the InChIKey of 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one?
The InChIKey is DCYOGMKOZRZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O.C14H10N2.C7H8N2O.C7H6O.6C2H6.CH2O2.CH3.H3N.Pd/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;8-6-4-2-1-3-5(6)7(9)10;8-6-7-4-2-1-3-5-7;6*1-2;2-1-3;;;/h1-9H,(H,15,16,17);1-10H;1-4H,8H2,(H2,9,10);1-6H;6*1-2H3;1H,(H,2,3);2*1H3;/q;;;;;;;;;;;-1;;.
What are the key properties of 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one?
2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one has a molecular weight of 1035.70 g/mol, XLogP of 14.22, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzamide;azane;benzaldehyde;carbanide;ethane;formic acid;palladium;2-phenylquinazoline;2-phenyl-3H-quinazolin-4-one is sourced from PubChem (CID 159795169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).