About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline (PubChem CID 153458494) has the molecular formula C78H52N4
and a molecular weight of 1045.30 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline.
Molecular Properties
| Compound Name | 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline |
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| PubChem CID | 153458494 |
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| Molecular Formula | C78H52N4 |
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| Molecular Weight | 1045.30 g/mol |
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| Exact Mass | 1044.42 |
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| IUPAC Name | 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline |
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| SMILES | c1ccc(-c2ccc(-c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1 |
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| InChI | InChI=1S/C78H52N4/c1-3-19-53(20-4-1)54-33-35-57(36-34-54)72-52-61(78-77(60-21-5-2-6-22-60)81-75-31-13-14-32-76(75)82-78)45-46-71(72)70-28-12-11-27-69(70)64-50-62(67-25-9-7-23-65(67)55-37-41-58(42-38-55)73-29-15-17-47-79-73)49-63(51-64)68-26-10-8-24-66(68)56-39-43-59(44-40-56)74-30-16-18-48-80-74/h1-52H |
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| InChIKey | SCOXBONKOXTUQE-UHFFFAOYSA-N |
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| XLogP | 20.42 |
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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 | 12 |
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| Heavy Atoms | 82 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1045.30 |
| LogP ≤ 5 | 20.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline (CID 153458494) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline is c1ccc(-c2ccc(-c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline?
The InChIKey is SCOXBONKOXTUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N4/c1-3-19-53(20-4-1)54-33-35-57(36-34-54)72-52-61(78-77(60-21-5-2-6-22-60)81-75-31-13-14-32-76(75)82-78)45-46-71(72)70-28-12-11-27-69(70)64-50-62(67-25-9-7-23-65(67)55-37-41-58(42-38-55)73-29-15-17-47-79-73)49-63(51-64)68-26-10-8-24-66(68)56-39-43-59(44-40-56)74-30-16-18-48-80-74/h1-52H.
What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline?
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline has a molecular weight of 1045.30 g/mol, XLogP of 20.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-3-phenylquinoxaline is sourced from PubChem (CID 153458494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).