About 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 88549998) has the molecular formula C42H48N4O2Si
and a molecular weight of 668.96 g/mol. Its IUPAC name is 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile |
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| PubChem CID | 88549998 |
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| Molecular Formula | C42H48N4O2Si |
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| Molecular Weight | 668.96 g/mol |
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| Exact Mass | 668.35 |
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| IUPAC Name | 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile |
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| SMILES | CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1 |
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| InChI | InChI=1S/C42H48N4O2Si/c1-8-10-26-46(27-11-9-2)34-24-22-32(23-25-38-37(31-45)40(33(29-43)30-44)47-42(38,6)7)39(28-34)48-49(41(3,4)5,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-25,28H,8-11,26-27H2,1-7H3/b25-23+ |
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| InChIKey | QEZMCZXBQROSMM-WJTDDFOZSA-N |
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| XLogP | 8.98 |
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| TPSA | 93.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.96 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 88549998) is 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is QEZMCZXBQROSMM-WJTDDFOZSA-N. The full InChI is InChI=1S/C42H48N4O2Si/c1-8-10-26-46(27-11-9-2)34-24-22-32(23-25-38-37(31-45)40(33(29-43)30-44)47-42(38,6)7)39(28-34)48-49(41(3,4)5,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-25,28H,8-11,26-27H2,1-7H3/b25-23+.
What are the key properties of 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 668.96 g/mol, XLogP of 8.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88549998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).