About 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole
2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 58480033) has the molecular formula C51H31N3O
and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole |
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| PubChem CID | 58480033 |
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| Molecular Formula | C51H31N3O |
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| Molecular Weight | 701.83 g/mol |
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| Exact Mass | 701.25 |
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| IUPAC Name | 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole |
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| SMILES | c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C51H31N3O/c1-2-12-33(13-3-1)47-39-15-4-6-17-41(39)48(42-18-7-5-16-40(42)47)38-29-36(32-22-24-34(25-23-32)51-54-45-20-8-9-21-46(45)55-51)28-37(30-38)44-31-35-14-10-26-52-49(35)50-43(44)19-11-27-53-50/h1-31H |
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| InChIKey | WIVFNWWCXJFRKC-UHFFFAOYSA-N |
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| XLogP | 13.57 |
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| TPSA | 51.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.83 |
| LogP ≤ 5 | 13.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole (CID 58480033) is 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is WIVFNWWCXJFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-2-12-33(13-3-1)47-39-15-4-6-17-41(39)48(42-18-7-5-16-40(42)47)38-29-36(32-22-24-34(25-23-32)51-54-45-20-8-9-21-46(45)55-51)28-37(30-38)44-31-35-14-10-26-52-49(35)50-43(44)19-11-27-53-50/h1-31H.
What are the key properties of 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole?
2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).