About 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole
3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole (PubChem CID 59156281) has the molecular formula C76H86N2O
and a molecular weight of 1043.54 g/mol. Its IUPAC name is 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole.
Molecular Properties
| Compound Name | 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole |
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| PubChem CID | 59156281 |
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| Molecular Formula | C76H86N2O |
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| Molecular Weight | 1043.54 g/mol |
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| Exact Mass | 1042.67 |
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| IUPAC Name | 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole |
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| SMILES | CCCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc3-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)ccc32)cc1 |
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| InChI | InChI=1S/C76H86N2O/c1-5-8-11-14-17-18-21-28-51-79-63-43-41-62(42-44-63)76(61-39-33-56(4)34-40-61)70-45-35-57(59-37-47-74-68(54-59)64-29-22-24-31-72(64)77(74)49-26-19-15-12-9-6-2)52-66(70)67-53-58(36-46-71(67)76)60-38-48-75-69(55-60)65-30-23-25-32-73(65)78(75)50-27-20-16-13-10-7-3/h22-25,29-48,52-55H,5-21,26-28,49-51H2,1-4H3 |
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| InChIKey | YHAWYJNJGYMZPB-UHFFFAOYSA-N |
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| XLogP | 22.15 |
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| TPSA | 19.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 79 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1043.54 |
| LogP ≤ 5 | 22.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole?
The IUPAC name of 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole (CID 59156281) is 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole.
What is the SMILES notation for 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole?
The canonical SMILES for 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole is CCCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc3-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)ccc32)cc1.
What is the InChIKey of 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole?
The InChIKey is YHAWYJNJGYMZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86N2O/c1-5-8-11-14-17-18-21-28-51-79-63-43-41-62(42-44-63)76(61-39-33-56(4)34-40-61)70-45-35-57(59-37-47-74-68(54-59)64-29-22-24-31-72(64)77(74)49-26-19-15-12-9-6-2)52-66(70)67-53-58(36-46-71(67)76)60-38-48-75-69(55-60)65-30-23-25-32-73(65)78(75)50-27-20-16-13-10-7-3/h22-25,29-48,52-55H,5-21,26-28,49-51H2,1-4H3.
What are the key properties of 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole?
3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole has a molecular weight of 1043.54 g/mol, XLogP of 22.15, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-decoxyphenyl)-9-(4-methylphenyl)-6-(9-octylcarbazol-3-yl)fluoren-3-yl]-9-octylcarbazole is sourced from PubChem (CID 59156281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).