About 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine
2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine (PubChem CID 59722148) has the molecular formula C58H38N4
and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine.
Molecular Properties
| Compound Name | 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine |
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| PubChem CID | 59722148 |
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| Molecular Formula | C58H38N4 |
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| Molecular Weight | 790.97 g/mol |
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| Exact Mass | 790.31 |
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| IUPAC Name | 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine |
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| SMILES | c1ccc(-c2ccnc(-c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc(-c8nccc(-c9ccccc9)n8)cc7)ccc6c(-c6ccccc6)c5c4)cc3)n2)cc1 |
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| InChI | InChI=1S/C58H38N4/c1-5-13-41(14-6-1)53-33-35-59-57(61-53)45-25-21-39(22-26-45)47-29-31-49-51(37-47)55(43-17-9-3-10-18-43)50-32-30-48(38-52(50)56(49)44-19-11-4-12-20-44)40-23-27-46(28-24-40)58-60-36-34-54(62-58)42-15-7-2-8-16-42/h1-38H |
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| InChIKey | BOUSLNNMJWMXAH-UHFFFAOYSA-N |
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| XLogP | 14.91 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 790.97 |
| LogP ≤ 5 | 14.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine?
The IUPAC name of 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine (CID 59722148) is 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine.
What is the SMILES notation for 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine?
The canonical SMILES for 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine is c1ccc(-c2ccnc(-c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc(-c8nccc(-c9ccccc9)n8)cc7)ccc6c(-c6ccccc6)c5c4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine?
The InChIKey is BOUSLNNMJWMXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-5-13-41(14-6-1)53-33-35-59-57(61-53)45-25-21-39(22-26-45)47-29-31-49-51(37-47)55(43-17-9-3-10-18-43)50-32-30-48(38-52(50)56(49)44-19-11-4-12-20-44)40-23-27-46(28-24-40)58-60-36-34-54(62-58)42-15-7-2-8-16-42/h1-38H.
What are the key properties of 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine?
2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine has a molecular weight of 790.97 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,10-diphenyl-6-[4-(4-phenylpyrimidin-2-yl)phenyl]anthracen-2-yl]phenyl]-4-phenylpyrimidine is sourced from PubChem (CID 59722148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).