About (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
(Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 144684354) has the molecular formula C42H41N3OS2
and a molecular weight of 667.94 g/mol. Its IUPAC name is (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile |
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| PubChem CID | 144684354 |
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| Molecular Formula | C42H41N3OS2 |
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| Molecular Weight | 667.94 g/mol |
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| Exact Mass | 667.27 |
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| IUPAC Name | (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile |
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| SMILES | CCCCCCn1c(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(OC)cc3)cc2)ccc1-c1cc2sc(/C=C(/C)C#N)cc2s1 |
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| InChI | InChI=1S/C42H41N3OS2/c1-5-6-7-8-25-44-33(21-24-39(44)40-28-42-41(48-40)27-38(47-42)26-31(3)29-43)16-11-32-12-17-35(18-13-32)45(34-14-9-30(2)10-15-34)36-19-22-37(46-4)23-20-36/h9-24,26-28H,5-8,25H2,1-4H3/b16-11+,31-26- |
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| InChIKey | RYZQCOCBJAMMPX-NUGBJKNESA-N |
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| XLogP | 12.90 |
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| TPSA | 41.19 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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 667.94 |
| LogP ≤ 5 | 12.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Analyze (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 144684354) is (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCn1c(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(OC)cc3)cc2)ccc1-c1cc2sc(/C=C(/C)C#N)cc2s1.
What is the InChIKey of (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is RYZQCOCBJAMMPX-NUGBJKNESA-N. The full InChI is InChI=1S/C42H41N3OS2/c1-5-6-7-8-25-44-33(21-24-39(44)40-28-42-41(48-40)27-38(47-42)26-31(3)29-43)16-11-32-12-17-35(18-13-32)45(34-14-9-30(2)10-15-34)36-19-22-37(46-4)23-20-36/h9-24,26-28H,5-8,25H2,1-4H3/b16-11+,31-26-.
What are the key properties of (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 667.94 g/mol, XLogP of 12.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144684354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).