About 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667583) has the molecular formula C40H37F3N4O2S
and a molecular weight of 694.82 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| PubChem CID | 86667583 |
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| Molecular Formula | C40H37F3N4O2S |
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| Molecular Weight | 694.82 g/mol |
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| Exact Mass | 694.26 |
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| IUPAC Name | 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| SMILES | CCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1 |
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| InChI | InChI=1S/C40H37F3N4O2S/c1-4-6-23-47(24-7-5-2)32-19-17-29(37(25-32)48-3)18-20-34-22-21-33(50-34)15-11-12-16-36-35(28-46)38(30(26-44)27-45)49-39(36,40(41,42)43)31-13-9-8-10-14-31/h8-22,25H,4-7,23-24H2,1-3H3 |
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| InChIKey | HFOQTALETRIZHR-UHFFFAOYSA-N |
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| XLogP | 10.51 |
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| TPSA | 93.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.82 |
| LogP ≤ 5 | 10.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667583) is 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HFOQTALETRIZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N4O2S/c1-4-6-23-47(24-7-5-2)32-19-17-29(37(25-32)48-3)18-20-34-22-21-33(50-34)15-11-12-16-36-35(28-46)38(30(26-44)27-45)49-39(36,40(41,42)43)31-13-9-8-10-14-31/h8-22,25H,4-7,23-24H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 694.82 g/mol, XLogP of 10.51, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).