About 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole
9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole (PubChem CID 155333067) has the molecular formula C62H44N2
and a molecular weight of 817.05 g/mol. Its IUPAC name is 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole.
Molecular Properties
| Compound Name | 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole |
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| PubChem CID | 155333067 |
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| Molecular Formula | C62H44N2 |
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| Molecular Weight | 817.05 g/mol |
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| Exact Mass | 816.35 |
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| IUPAC Name | 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole |
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| SMILES | CCn1c2ccccc2c2cc(-c3cccc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5cccc(-c6ccc7c(c6)c6ccccc6n7CC)c5cc34)ccc21 |
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| InChI | InChI=1S/C62H44N2/c1-3-63-56-30-14-12-20-44(56)54-36-40(32-34-58(54)63)42-26-16-28-50-52(42)38-53-43(41-33-35-59-55(37-41)45-21-13-15-31-57(45)64(59)4-2)27-17-29-51(53)62(50)61-48-24-10-8-22-46(48)60(39-18-6-5-7-19-39)47-23-9-11-25-49(47)61/h5-38H,3-4H2,1-2H3 |
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| InChIKey | HALLQKLVOJIYML-UHFFFAOYSA-N |
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| XLogP | 17.22 |
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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 | 6 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 817.05 |
| LogP ≤ 5 | 17.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole?
The IUPAC name of 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole (CID 155333067) is 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole.
What is the SMILES notation for 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole?
The canonical SMILES for 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole is CCn1c2ccccc2c2cc(-c3cccc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5cccc(-c6ccc7c(c6)c6ccccc6n7CC)c5cc34)ccc21.
What is the InChIKey of 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole?
The InChIKey is HALLQKLVOJIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-3-63-56-30-14-12-20-44(56)54-36-40(32-34-58(54)63)42-26-16-28-50-52(42)38-53-43(41-33-35-59-55(37-41)45-21-13-15-31-57(45)64(59)4-2)27-17-29-51(53)62(50)61-48-24-10-8-22-46(48)60(39-18-6-5-7-19-39)47-23-9-11-25-49(47)61/h5-38H,3-4H2,1-2H3.
What are the key properties of 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole?
9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole has a molecular weight of 817.05 g/mol, XLogP of 17.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole is sourced from PubChem (CID 155333067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).