2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C26H16N4O4S — CID 130182106

About 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 130182106) has the molecular formula C26H16N4O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
• PubChem CID: 130182106
• Molecular Formula: C26H16N4O4S
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.09
• IUPAC Name: 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
• SMILES: COc1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)sc(-c2ccc(/C=C/C=C(C#N)C#N)o2)c1OC
• InChI: InChI=1S/C26H16N4O4S/c1-31-23-24(32-2)26(22-12-10-20(34-22)8-4-6-18(15-29)16-30)35-25(23)21-11-9-19(33-21)7-3-5-17(13-27)14-28/h3-12H,1-2H3/b7-3+,8-4+
• InChIKey: XQOCKAUIZAVUHE-FCXRPNKRSA-N
• XLogP: 6.26
• TPSA: 139.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?

The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 130182106) is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?

The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is COc1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)sc(-c2ccc(/C=C/C=C(C#N)C#N)o2)c1OC.

What is the InChIKey of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?

The InChIKey is XQOCKAUIZAVUHE-FCXRPNKRSA-N. The full InChI is InChI=1S/C26H16N4O4S/c1-31-23-24(32-2)26(22-12-10-20(34-22)8-4-6-18(15-29)16-30)35-25(23)21-11-9-19(33-21)7-3-5-17(13-27)14-28/h3-12H,1-2H3/b7-3+,8-4+.

What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 480.51 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 130182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).