2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C39H37F3N4O3S — CID 140586439

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 140586439) has the molecular formula C39H37F3N4O3S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 140586439
• Molecular Formula: C39H37F3N4O3S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.25
• IUPAC Name: 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCC)c1cc(OC)c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1
• InChI: InChI=1S/C39H37F3N4O3S/c1-5-7-20-46(21-8-6-2)29-22-35(47-3)32(36(23-29)48-4)18-16-30-14-15-31(50-30)17-19-34-33(26-45)37(27(24-43)25-44)49-38(34,39(40,41)42)28-12-10-9-11-13-28/h9-19,22-23H,5-8,20-21H2,1-4H3
• InChIKey: UAQGMOIZHZFRKB-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 102.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	9.96
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-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 140586439) is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1cc(OC)c(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)s2)c(OC)c1.

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

The InChIKey is UAQGMOIZHZFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O3S/c1-5-7-20-46(21-8-6-2)29-22-35(47-3)32(36(23-29)48-4)18-16-30-14-15-31(50-30)17-19-34-33(26-45)37(27(24-43)25-44)49-38(34,39(40,41)42)28-12-10-9-11-13-28/h9-19,22-23H,5-8,20-21H2,1-4H3.

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 698.81 g/mol, XLogP of 9.96, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 140586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).