About 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene (PubChem CID 58323576) has the molecular formula C58H36
and a molecular weight of 732.93 g/mol. Its IUPAC name is 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene.
Molecular Properties
| Compound Name | 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene |
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| PubChem CID | 58323576 |
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| Molecular Formula | C58H36 |
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| Molecular Weight | 732.93 g/mol |
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| Exact Mass | 732.28 |
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| IUPAC Name | 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene |
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| SMILES | c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4cccc5ccccc45)ccc23)cc(-c2cc3ccccc3c3ccccc23)c1 |
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| InChI | InChI=1S/C58H36/c1-4-21-43-37(15-1)18-14-30-44(43)41-31-32-53-56(36-41)58(55-35-40-17-3-6-23-46(40)48-25-8-10-27-50(48)55)52-29-12-11-28-51(52)57(53)42-20-13-19-38(33-42)54-34-39-16-2-5-22-45(39)47-24-7-9-26-49(47)54/h1-36H |
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| InChIKey | GGYRFVJXHYPION-UHFFFAOYSA-N |
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| XLogP | 16.43 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 732.93 |
| LogP ≤ 5 | 16.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene?
The IUPAC name of 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene (CID 58323576) is 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene.
What is the SMILES notation for 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene?
The canonical SMILES for 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene is c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4cccc5ccccc45)ccc23)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene?
The InChIKey is GGYRFVJXHYPION-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36/c1-4-21-43-37(15-1)18-14-30-44(43)41-31-32-53-56(36-41)58(55-35-40-17-3-6-23-46(40)48-25-8-10-27-50(48)55)52-29-12-11-28-51(52)57(53)42-20-13-19-38(33-42)54-34-39-16-2-5-22-45(39)47-24-7-9-26-49(47)54/h1-36H.
What are the key properties of 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene?
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene has a molecular weight of 732.93 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene is sourced from PubChem (CID 58323576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).