About 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine
9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine (PubChem CID 59720533) has the molecular formula C55H38FN3OSi
and a molecular weight of 804.01 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine.
Molecular Properties
| Compound Name | 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine |
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| PubChem CID | 59720533 |
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| Molecular Formula | C55H38FN3OSi |
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| Molecular Weight | 804.01 g/mol |
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| Exact Mass | 803.28 |
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| IUPAC Name | 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine |
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| SMILES | [C-]#[N+]c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C55H38FN3OSi/c1-57-41-24-28-42(29-25-41)58(43-30-33-47(34-31-43)60-46-14-6-2-7-15-46)45-32-36-54-52(38-45)53-39-51(35-37-55(53)59(54)44-26-22-40(56)23-27-44)61(48-16-8-3-9-17-48,49-18-10-4-11-19-49)50-20-12-5-13-21-50/h2-39H |
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| InChIKey | JPISDQQHFFHDLE-UHFFFAOYSA-N |
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| XLogP | 12.11 |
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| TPSA | 21.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 804.01 |
| LogP ≤ 5 | 12.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine?
The IUPAC name of 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine (CID 59720533) is 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine.
What is the SMILES notation for 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine?
The canonical SMILES for 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine is [C-]#[N+]c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(F)cc2)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine?
The InChIKey is JPISDQQHFFHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38FN3OSi/c1-57-41-24-28-42(29-25-41)58(43-30-33-47(34-31-43)60-46-14-6-2-7-15-46)45-32-36-54-52(38-45)53-39-51(35-37-55(53)59(54)44-26-22-40(56)23-27-44)61(48-16-8-3-9-17-48,49-18-10-4-11-19-49)50-20-12-5-13-21-50/h2-39H.
What are the key properties of 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine?
9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine has a molecular weight of 804.01 g/mol, XLogP of 12.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine is sourced from PubChem (CID 59720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).