About [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate
[2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate (PubChem CID 59350006) has the molecular formula C42H31N3O5S
and a molecular weight of 689.79 g/mol. Its IUPAC name is [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate.
Molecular Properties
| Compound Name | [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate |
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| PubChem CID | 59350006 |
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| Molecular Formula | C42H31N3O5S |
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| Molecular Weight | 689.79 g/mol |
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| Exact Mass | 689.20 |
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| IUPAC Name | [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate |
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| SMILES | CCn1c2ccccc2c2cc(C(=O)c3ccc(-n4c5ccccc5c5cc(C(COC(=O)c6cccs6)=NOC(C)=O)ccc54)cc3)ccc21 |
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| InChI | InChI=1S/C42H31N3O5S/c1-3-44-36-11-6-4-9-31(36)33-24-29(17-20-37(33)44)41(47)27-14-18-30(19-15-27)45-38-12-7-5-10-32(38)34-23-28(16-21-39(34)45)35(43-50-26(2)46)25-49-42(48)40-13-8-22-51-40/h4-24H,3,25H2,1-2H3 |
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| InChIKey | JAYCNXVJGRZJDP-UHFFFAOYSA-N |
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| XLogP | 9.33 |
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| TPSA | 91.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.79 |
| LogP ≤ 5 | 9.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate (CID 59350006) is [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate is CCn1c2ccccc2c2cc(C(=O)c3ccc(-n4c5ccccc5c5cc(C(COC(=O)c6cccs6)=NOC(C)=O)ccc54)cc3)ccc21.
What is the InChIKey of [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate?
The InChIKey is JAYCNXVJGRZJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O5S/c1-3-44-36-11-6-4-9-31(36)33-24-29(17-20-37(33)44)41(47)27-14-18-30(19-15-27)45-38-12-7-5-10-32(38)34-23-28(16-21-39(34)45)35(43-50-26(2)46)25-49-42(48)40-13-8-22-51-40/h4-24H,3,25H2,1-2H3.
What are the key properties of [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate?
[2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxyimino-2-[9-[4-(9-ethylcarbazole-3-carbonyl)phenyl]carbazol-3-yl]ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 59350006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).