About 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 137390396) has the molecular formula C30H17N5O2
and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile |
|---|
| PubChem CID | 137390396 |
|---|
| Molecular Formula | C30H17N5O2 |
|---|
| Molecular Weight | 479.50 g/mol |
|---|
| Exact Mass | 479.14 |
|---|
| IUPAC Name | 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile |
|---|
| SMILES | N#CC(C#N)=C/C=C/c1ccc(-c2ccc(-c3ccc(/C=C/C=C(C#N)C#N)o3)n2-c2ccccc2)o1 |
|---|
| InChI | InChI=1S/C30H17N5O2/c31-18-22(19-32)6-4-10-25-12-16-29(36-25)27-14-15-28(35(27)24-8-2-1-3-9-24)30-17-13-26(37-30)11-5-7-23(20-33)21-34/h1-17H/b10-4+,11-5+ |
|---|
| InChIKey | FOPQJZWKEHOYHJ-ZVSIBQGLSA-N |
|---|
| XLogP | 6.97 |
|---|
| TPSA | 126.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 479.50 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 137390396) is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1ccc(-c2ccc(-c3ccc(/C=C/C=C(C#N)C#N)o3)n2-c2ccccc2)o1.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is FOPQJZWKEHOYHJ-ZVSIBQGLSA-N. The full InChI is InChI=1S/C30H17N5O2/c31-18-22(19-32)6-4-10-25-12-16-29(36-25)27-14-15-28(35(27)24-8-2-1-3-9-24)30-17-13-26(37-30)11-5-7-23(20-33)21-34/h1-17H/b10-4+,11-5+.
What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 479.50 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 137390396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).