About 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole
5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole (PubChem CID 162480625) has the molecular formula C52H42BrFN2
and a molecular weight of 793.82 g/mol. Its IUPAC name is 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole.
Molecular Properties
| Compound Name | 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole |
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| PubChem CID | 162480625 |
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| Molecular Formula | C52H42BrFN2 |
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| Molecular Weight | 793.82 g/mol |
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| Exact Mass | 792.25 |
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| IUPAC Name | 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole |
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| SMILES | CC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1n2-c1cc(-c2ccccc2F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccccc4cc32)c1Br |
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| InChI | InChI=1S/C52H42BrFN2/c1-51(2,3)36-19-21-44-41(29-36)39-23-31-13-7-9-15-33(31)25-46(39)55(44)48-27-35(38-17-11-12-18-43(38)54)28-49(50(48)53)56-45-22-20-37(52(4,5)6)30-42(45)40-24-32-14-8-10-16-34(32)26-47(40)56/h7-30H,1-6H3 |
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| InChIKey | BAZPVFICPFJCCU-UHFFFAOYSA-N |
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| XLogP | 15.35 |
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| TPSA | 9.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 793.82 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole?
The IUPAC name of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole (CID 162480625) is 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole.
What is the SMILES notation for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole?
The canonical SMILES for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole is CC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1n2-c1cc(-c2ccccc2F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccccc4cc32)c1Br.
What is the InChIKey of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole?
The InChIKey is BAZPVFICPFJCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BrFN2/c1-51(2,3)36-19-21-44-41(29-36)39-23-31-13-7-9-15-33(31)25-46(39)55(44)48-27-35(38-17-11-12-18-43(38)54)28-49(50(48)53)56-45-22-20-37(52(4,5)6)30-42(45)40-24-32-14-8-10-16-34(32)26-47(40)56/h7-30H,1-6H3.
What are the key properties of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole?
5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole has a molecular weight of 793.82 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole is sourced from PubChem (CID 162480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).