About 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile (PubChem CID 171734426) has the molecular formula C30H20N4S2
and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile |
|---|
| PubChem CID | 171734426 |
|---|
| Molecular Formula | C30H20N4S2 |
|---|
| Molecular Weight | 500.65 g/mol |
|---|
| Exact Mass | 500.11 |
|---|
| IUPAC Name | 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile |
|---|
| SMILES | [C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(CC)cc2)/c(=c2\sc(=C(C#N)C#N)cc2-c2ccc(CC)cc2)s1 |
|---|
| InChI | InChI=1S/C30H20N4S2/c1-5-19-7-11-21(12-8-19)24-15-26(23(17-31)18-32)35-28(24)29-25(16-27(36-29)30(33-3)34-4)22-13-9-20(6-2)10-14-22/h7-16H,5-6H2,1-2H3/b29-28+ |
|---|
| InChIKey | QGSILJTXJVIKQI-ZQHSETAFSA-N |
|---|
| XLogP | 6.66 |
|---|
| TPSA | 56.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 500.65 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]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-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile (CID 171734426) is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2ccc(CC)cc2)/c(=c2\sc(=C(C#N)C#N)cc2-c2ccc(CC)cc2)s1.
What is the InChIKey of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile?
The InChIKey is QGSILJTXJVIKQI-ZQHSETAFSA-N. The full InChI is InChI=1S/C30H20N4S2/c1-5-19-7-11-21(12-8-19)24-15-26(23(17-31)18-32)35-28(24)29-25(16-27(36-29)30(33-3)34-4)22-13-9-20(6-2)10-14-22/h7-16H,5-6H2,1-2H3/b29-28+.
What are the key properties of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile?
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile has a molecular weight of 500.65 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).