About 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione
2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3090485) has the molecular formula C50H28N2O4
and a molecular weight of 720.78 g/mol. Its IUPAC name is 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 3090485 |
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| Molecular Formula | C50H28N2O4 |
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| Molecular Weight | 720.78 g/mol |
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| Exact Mass | 720.20 |
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| IUPAC Name | 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione |
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| SMILES | O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2c3ccccc3c(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C50H28N2O4/c53-47-39-17-5-9-29-10-6-18-40(45(29)39)48(54)51(47)33-25-21-31(22-26-33)43-35-13-1-2-14-36(35)44(38-16-4-3-15-37(38)43)32-23-27-34(28-24-32)52-49(55)41-19-7-11-30-12-8-20-42(46(30)41)50(52)56/h1-28H |
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| InChIKey | UGYJBLYGVCZGQZ-UHFFFAOYSA-N |
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| XLogP | 11.23 |
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| TPSA | 74.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 720.78 |
| LogP ≤ 5 | 11.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 3090485) is 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2c3ccccc3c(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UGYJBLYGVCZGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O4/c53-47-39-17-5-9-29-10-6-18-40(45(29)39)48(54)51(47)33-25-21-31(22-26-33)43-35-13-1-2-14-36(35)44(38-16-4-3-15-37(38)43)32-23-27-34(28-24-32)52-49(55)41-19-7-11-30-12-8-20-42(46(30)41)50(52)56/h1-28H.
What are the key properties of 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 720.78 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3090485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).