About (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile
(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile (PubChem CID 88856692) has the molecular formula C37H39N3O2S
and a molecular weight of 589.81 g/mol. Its IUPAC name is (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile.
Molecular Properties
| Compound Name | (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile |
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| PubChem CID | 88856692 |
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| Molecular Formula | C37H39N3O2S |
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| Molecular Weight | 589.81 g/mol |
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| Exact Mass | 589.28 |
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| IUPAC Name | (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile |
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| SMILES | [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3O)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N |
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| InChI | InChI=1S/C37H39N3O2S/c1-6-8-23-40(24-9-7-2)30-17-15-28(34(41)25-30)16-18-31-19-20-32(43-31)21-22-33-35(39-5)36(27(3)26-38)42-37(33,4)29-13-11-10-12-14-29/h10-22,25,41H,6-9,23-24H2,1-4H3/b18-16+,22-21+,36-27+ |
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| InChIKey | JOARTEGUIGKRLS-RDLURSPVSA-N |
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| XLogP | 9.96 |
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| TPSA | 60.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.81 |
| LogP ≤ 5 | 9.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile (CID 88856692) is (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3O)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.
What is the InChIKey of (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile?
The InChIKey is JOARTEGUIGKRLS-RDLURSPVSA-N. The full InChI is InChI=1S/C37H39N3O2S/c1-6-8-23-40(24-9-7-2)30-17-15-28(34(41)25-30)16-18-31-19-20-32(43-31)21-22-33-35(39-5)36(27(3)26-38)42-37(33,4)29-13-11-10-12-14-29/h10-22,25,41H,6-9,23-24H2,1-4H3/b18-16+,22-21+,36-27+.
What are the key properties of (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile?
(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile has a molecular weight of 589.81 g/mol, XLogP of 9.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile is sourced from PubChem (CID 88856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).