About 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole
1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole (PubChem CID 170372022) has the molecular formula C60H43N3
and a molecular weight of 806.03 g/mol. Its IUPAC name is 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole.
Molecular Properties
| Compound Name | 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole |
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| PubChem CID | 170372022 |
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| Molecular Formula | C60H43N3 |
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| Molecular Weight | 806.03 g/mol |
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| Exact Mass | 805.35 |
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| IUPAC Name | 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole |
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| SMILES | C/C=C(\C=C(/C)c1ccccc1)c1cc(-c2ccccc2)cc(-n2c3ccccc3c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c32)c1 |
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| InChI | InChI=1S/C60H43N3/c1-3-41(35-40(2)42-19-6-4-7-20-42)44-36-45(43-21-8-5-9-22-43)38-47(37-44)62-56-30-16-12-25-50(56)52-27-18-32-59(60(52)62)63-57-31-17-13-26-51(57)53-39-46(33-34-58(53)63)61-54-28-14-10-23-48(54)49-24-11-15-29-55(49)61/h3-39H,1-2H3/b40-35+,41-3+ |
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| InChIKey | HFCYNZDRULSGMP-MXPODNMPSA-N |
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| XLogP | 16.15 |
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| TPSA | 14.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 806.03 |
| LogP ≤ 5 | 16.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole?
The IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole (CID 170372022) is 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole.
What is the SMILES notation for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole?
The canonical SMILES for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole is C/C=C(\C=C(/C)c1ccccc1)c1cc(-c2ccccc2)cc(-n2c3ccccc3c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c32)c1.
What is the InChIKey of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole?
The InChIKey is HFCYNZDRULSGMP-MXPODNMPSA-N. The full InChI is InChI=1S/C60H43N3/c1-3-41(35-40(2)42-19-6-4-7-20-42)44-36-45(43-21-8-5-9-22-43)38-47(37-44)62-56-30-16-12-25-50(56)52-27-18-32-59(60(52)62)63-57-31-17-13-26-51(57)53-39-46(33-34-58(53)63)61-54-28-14-10-23-48(54)49-24-11-15-29-55(49)61/h3-39H,1-2H3/b40-35+,41-3+.
What are the key properties of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole?
1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole has a molecular weight of 806.03 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole is sourced from PubChem (CID 170372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).