About 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (PubChem CID 138637355) has the molecular formula C47H39N3OS
and a molecular weight of 693.92 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile |
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| PubChem CID | 138637355 |
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| Molecular Formula | C47H39N3OS |
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| Molecular Weight | 693.92 g/mol |
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| Exact Mass | 693.28 |
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| IUPAC Name | 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile |
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| SMILES | CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C47H39N3OS/c1-46(2,3)34-13-19-37(20-14-34)50(38-21-15-35(16-22-38)47(4,5)6)36-17-11-30(12-18-36)43-24-23-39(52-43)27-42-44(33(28-48)29-49)40-25-31-9-7-8-10-32(31)26-41(40)45(42)51/h7-27H,1-6H3/b42-27+ |
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| InChIKey | DHTCZGAJFXLZHD-UUFNBZTESA-N |
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| XLogP | 12.71 |
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| TPSA | 67.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.92 |
| LogP ≤ 5 | 12.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (CID 138637355) is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The InChIKey is DHTCZGAJFXLZHD-UUFNBZTESA-N. The full InChI is InChI=1S/C47H39N3OS/c1-46(2,3)34-13-19-37(20-14-34)50(38-21-15-35(16-22-38)47(4,5)6)36-17-11-30(12-18-36)43-24-23-39(52-43)27-42-44(33(28-48)29-49)40-25-31-9-7-8-10-32(31)26-41(40)45(42)51/h7-27H,1-6H3/b42-27+.
What are the key properties of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile has a molecular weight of 693.92 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 138637355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).