2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

C40H40N4O2S — CID 88857447

About 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 88857447) has the molecular formula C40H40N4O2S and a molecular weight of 640.85 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• PubChem CID: 88857447
• Molecular Formula: C40H40N4O2S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCC)c1ccc(/C=C/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1
• InChI: InChI=1S/C40H40N4O2S/c1-5-7-24-44(25-8-6-2)33-19-18-30(38(26-33)45-4)14-12-13-17-34-20-21-35(47-34)22-23-37-36(29-43)39(31(27-41)28-42)46-40(37,3)32-15-10-9-11-16-32/h9-23,26H,5-8,24-25H2,1-4H3/b14-12+,17-13+,23-22+
• InChIKey: KZCWSTMXQOGXLS-XJRXEMJNSA-N
• XLogP: 9.97
• TPSA: 93.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 88857447) is 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OC)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The InChIKey is KZCWSTMXQOGXLS-XJRXEMJNSA-N. The full InChI is InChI=1S/C40H40N4O2S/c1-5-7-24-44(25-8-6-2)33-19-18-30(38(26-33)45-4)14-12-13-17-34-20-21-35(47-34)22-23-37-36(29-43)39(31(27-41)28-42)46-40(37,3)32-15-10-9-11-16-32/h9-23,26H,5-8,24-25H2,1-4H3/b14-12+,17-13+,23-22+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 640.85 g/mol, XLogP of 9.97, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).