About 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile (PubChem CID 24813706) has the molecular formula C31H17N7O
and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile |
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| PubChem CID | 24813706 |
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| Molecular Formula | C31H17N7O |
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| Molecular Weight | 503.53 g/mol |
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| Exact Mass | 503.15 |
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| IUPAC Name | 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile |
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| SMILES | COc1cc(N(c2ccc(C=C(C#N)C#N)cc2)c2ccc(C=C(C#N)C#N)cc2)ccc1C=C(C#N)C#N |
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| InChI | InChI=1S/C31H17N7O/c1-39-31-15-30(11-6-27(31)14-26(20-36)21-37)38(28-7-2-22(3-8-28)12-24(16-32)17-33)29-9-4-23(5-10-29)13-25(18-34)19-35/h2-15H,1H3 |
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| InChIKey | YOIVVOBVEDMSSN-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 155.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.53 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile (CID 24813706) is 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile is COc1cc(N(c2ccc(C=C(C#N)C#N)cc2)c2ccc(C=C(C#N)C#N)cc2)ccc1C=C(C#N)C#N.
What is the InChIKey of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The InChIKey is YOIVVOBVEDMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N7O/c1-39-31-15-30(11-6-27(31)14-26(20-36)21-37)38(28-7-2-22(3-8-28)12-24(16-32)17-33)29-9-4-23(5-10-29)13-25(18-34)19-35/h2-15H,1H3.
What are the key properties of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile has a molecular weight of 503.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 24813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).