2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C34H38N4O3S — CID 88549587

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 88549587) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 88549587
• Molecular Formula: C34H38N4O3S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCC)c1cc(OC)c(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c(OC)c1
• InChI: InChI=1S/C34H38N4O3S/c1-7-9-17-38(18-10-8-2)25-19-31(39-5)28(32(20-25)40-6)15-13-26-11-12-27(42-26)14-16-30-29(23-37)33(24(21-35)22-36)41-34(30,3)4/h11-16,19-20H,7-10,17-18H2,1-6H3/b15-13+,16-14+
• InChIKey: RYLHRNNKENXNSW-WXUKJITCSA-N
• XLogP: 8.29
• TPSA: 102.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 88549587) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1cc(OC)c(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c(OC)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is RYLHRNNKENXNSW-WXUKJITCSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-7-9-17-38(18-10-8-2)25-19-31(39-5)28(32(20-25)40-6)15-13-26-11-12-27(42-26)14-16-30-29(23-37)33(24(21-35)22-36)41-34(30,3)4/h11-16,19-20H,7-10,17-18H2,1-6H3/b15-13+,16-14+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 582.77 g/mol, XLogP of 8.29, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88549587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).