About (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310496) has the molecular formula C61H78N2O3S
and a molecular weight of 919.37 g/mol. Its IUPAC name is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile |
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| PubChem CID | 130310496 |
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| Molecular Formula | C61H78N2O3S |
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| Molecular Weight | 919.37 g/mol |
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| Exact Mass | 918.57 |
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| IUPAC Name | (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile |
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| SMILES | CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)cc2)c(OCCCCCC)c1 |
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| InChI | InChI=1S/C61H78N2O3S/c1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b46-39- |
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| InChIKey | XDGGQAUXVDOBBV-QMIKVBFTSA-N |
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| XLogP | 18.54 |
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| TPSA | 55.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 919.37 |
| LogP ≤ 5 | 18.54 |
| 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-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]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-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310496) is (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3-c3ccc(/C=C(/C)C#N)s3)cc2)c(OCCCCCC)c1.
What is the InChIKey of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is XDGGQAUXVDOBBV-QMIKVBFTSA-N. The full InChI is InChI=1S/C61H78N2O3S/c1-8-13-17-20-36-64-51-29-32-53(58(43-51)66-38-22-19-15-10-3)48-25-27-49(28-26-48)60-55(41-47(12-5)23-16-11-4)56-42-50(54-31-24-45(6)40-57(54)65-37-21-18-14-9-2)34-35-63(56)61(60)59-33-30-52(67-59)39-46(7)44-62/h24-35,39-40,42-43,47H,8-23,36-38,41H2,1-7H3/b46-39-.
What are the key properties of (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 919.37 g/mol, XLogP of 18.54, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).