About [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone
[4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone (PubChem CID 58084792) has the molecular formula C81H51N3O3
and a molecular weight of 1114.32 g/mol. Its IUPAC name is [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone |
|---|
| PubChem CID | 58084792 |
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| Molecular Formula | C81H51N3O3 |
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| Molecular Weight | 1114.32 g/mol |
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| Exact Mass | 1113.39 |
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| IUPAC Name | [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone |
|---|
| SMILES | O=C(c1ccc(-c2cc(-c3ccc(C(=O)c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc(-c3ccc(C(=O)c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)c2)cc1)c1cccc(-n2c3ccccc3c3ccccc32)c1 |
|---|
| InChI | InChI=1S/C81H51N3O3/c85-79(58-16-13-19-64(49-58)82-73-28-7-1-22-67(73)68-23-2-8-29-74(68)82)55-40-34-52(35-41-55)61-46-62(53-36-42-56(43-37-53)80(86)59-17-14-20-65(50-59)83-75-30-9-3-24-69(75)70-25-4-10-31-76(70)83)48-63(47-61)54-38-44-57(45-39-54)81(87)60-18-15-21-66(51-60)84-77-32-11-5-26-71(77)72-27-6-12-33-78(72)84/h1-51H |
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| InChIKey | AIAQHBSASUUGNJ-UHFFFAOYSA-N |
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| XLogP | 19.67 |
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| TPSA | 66.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 87 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1114.32 |
| LogP ≤ 5 | 19.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone?
The IUPAC name of [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone (CID 58084792) is [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone.
What is the SMILES notation for [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone?
The canonical SMILES for [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone is O=C(c1ccc(-c2cc(-c3ccc(C(=O)c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc(-c3ccc(C(=O)c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)c2)cc1)c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone?
The InChIKey is AIAQHBSASUUGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51N3O3/c85-79(58-16-13-19-64(49-58)82-73-28-7-1-22-67(73)68-23-2-8-29-74(68)82)55-40-34-52(35-41-55)61-46-62(53-36-42-56(43-37-53)80(86)59-17-14-20-65(50-59)83-75-30-9-3-24-69(75)70-25-4-10-31-76(70)83)48-63(47-61)54-38-44-57(45-39-54)81(87)60-18-15-21-66(51-60)84-77-32-11-5-26-71(77)72-27-6-12-33-78(72)84/h1-51H.
What are the key properties of [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone?
[4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone has a molecular weight of 1114.32 g/mol, XLogP of 19.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone is sourced from PubChem (CID 58084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).