About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 88857622) has the molecular formula C38H38N4O2S
and a molecular weight of 614.82 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile |
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| PubChem CID | 88857622 |
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| Molecular Formula | C38H38N4O2S |
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| Molecular Weight | 614.82 g/mol |
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| Exact Mass | 614.27 |
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| IUPAC Name | 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile |
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| SMILES | CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1 |
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| InChI | InChI=1S/C38H38N4O2S/c1-5-7-22-42(23-8-6-2)31-16-14-28(36(24-31)43-4)15-17-32-18-19-33(45-32)20-21-35-34(27-41)37(29(25-39)26-40)44-38(35,3)30-12-10-9-11-13-30/h9-21,24H,5-8,22-23H2,1-4H3/b17-15+,21-20+ |
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| InChIKey | RCQUGZJOCVPHEO-SLIKNIJUSA-N |
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| XLogP | 9.41 |
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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 | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.82 |
| LogP ≤ 5 | 9.41 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 88857622) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
The InChIKey is RCQUGZJOCVPHEO-SLIKNIJUSA-N. The full InChI is InChI=1S/C38H38N4O2S/c1-5-7-22-42(23-8-6-2)31-16-14-28(36(24-31)43-4)15-17-32-18-19-33(45-32)20-21-35-34(27-41)37(29(25-39)26-40)44-38(35,3)30-12-10-9-11-13-30/h9-21,24H,5-8,22-23H2,1-4H3/b17-15+,21-20+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 614.82 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).