About [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum
[[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum (PubChem CID 145489473) has the molecular formula C26H27FMoN4O2
and a molecular weight of 542.47 g/mol. Its IUPAC name is [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum.
Molecular Properties
| Compound Name | [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum |
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| PubChem CID | 145489473 |
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| Molecular Formula | C26H27FMoN4O2 |
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| Molecular Weight | 542.47 g/mol |
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| Exact Mass | 544.12 |
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| IUPAC Name | [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum |
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| SMILES | O=[N+]([O-])c1ccc(NC(=[Mo])NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C26H27FN4O2.Mo/c27-23-8-6-20(7-9-23)16-26-17-21-4-1-2-5-22(21)18-30(26)15-3-14-28-19-29-24-10-12-25(13-11-24)31(32)33;/h1-2,4-13,26,28-29H,3,14-18H2; |
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| InChIKey | GJRVKEZIPMHOJM-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 70.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.47 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum?
The IUPAC name of [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum (CID 145489473) is [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum.
What is the SMILES notation for [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum?
The canonical SMILES for [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum is O=[N+]([O-])c1ccc(NC(=[Mo])NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum?
The InChIKey is GJRVKEZIPMHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2.Mo/c27-23-8-6-20(7-9-23)16-26-17-21-4-1-2-5-22(21)18-30(26)15-3-14-28-19-29-24-10-12-25(13-11-24)31(32)33;/h1-2,4-13,26,28-29H,3,14-18H2;.
What are the key properties of [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum?
[[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum has a molecular weight of 542.47 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum is sourced from PubChem (CID 145489473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).