About 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole
3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole (PubChem CID 122472432) has the molecular formula C68H41BrN2S
and a molecular weight of 998.06 g/mol. Its IUPAC name is 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole.
Molecular Properties
| Compound Name | 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole |
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| PubChem CID | 122472432 |
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| Molecular Formula | C68H41BrN2S |
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| Molecular Weight | 998.06 g/mol |
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| Exact Mass | 996.22 |
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| IUPAC Name | 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole |
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| SMILES | Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1 |
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| InChI | InChI=1S/C68H41BrN2S/c69-51-38-49(46-27-34-65-61(40-46)57-12-3-6-17-63(57)70(65)52-29-22-42(23-30-52)45-26-33-55-48(36-45)21-20-43-10-1-2-11-54(43)55)37-50(39-51)47-28-35-66-62(41-47)58-13-4-7-18-64(58)71(66)53-31-24-44(25-32-53)56-15-9-16-60-59-14-5-8-19-67(59)72-68(56)60/h1-41H |
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| InChIKey | GBECJYJGQJCJAG-UHFFFAOYSA-N |
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| XLogP | 19.99 |
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| TPSA | 9.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 998.06 |
| LogP ≤ 5 | 19.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole?
The IUPAC name of 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole (CID 122472432) is 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole.
What is the SMILES notation for 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole?
The canonical SMILES for 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.
What is the InChIKey of 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole?
The InChIKey is GBECJYJGQJCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41BrN2S/c69-51-38-49(46-27-34-65-61(40-46)57-12-3-6-17-63(57)70(65)52-29-22-42(23-30-52)45-26-33-55-48(36-45)21-20-43-10-1-2-11-54(43)55)37-50(39-51)47-28-35-66-62(41-47)58-13-4-7-18-64(58)71(66)53-31-24-44(25-32-53)56-15-9-16-60-59-14-5-8-19-67(59)72-68(56)60/h1-41H.
What are the key properties of 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole?
3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole has a molecular weight of 998.06 g/mol, XLogP of 19.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole is sourced from PubChem (CID 122472432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).