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

C39H40N4O3S — CID 122667070

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

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 122667070) has the molecular formula C39H40N4O3S and a molecular weight of 644.84 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-methyl-5-phenylfuran-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-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• PubChem CID: 122667070
• Molecular Formula: C39H40N4O3S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.28
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-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)c3ccccc3)s2)c(OC)c1
• InChI: InChI=1S/C39H40N4O3S/c1-6-8-21-43(22-9-7-2)30-23-36(44-4)33(37(24-30)45-5)19-17-31-15-16-32(47-31)18-20-35-34(27-42)38(28(25-40)26-41)46-39(35,3)29-13-11-10-12-14-29/h10-20,23-24H,6-9,21-22H2,1-5H3/b19-17+,20-18+
• InChIKey: JADJCEASPYSDNZ-XPWSMXQVSA-N
• XLogP: 9.42
• TPSA: 102.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	9.42
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-methyl-5-phenylfuran-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-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 122667070) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-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-methyl-5-phenylfuran-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-methyl-5-phenylfuran-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)c3ccccc3)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-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The InChIKey is JADJCEASPYSDNZ-XPWSMXQVSA-N. The full InChI is InChI=1S/C39H40N4O3S/c1-6-8-21-43(22-9-7-2)30-23-36(44-4)33(37(24-30)45-5)19-17-31-15-16-32(47-31)18-20-35-34(27-42)38(28(25-40)26-41)46-39(35,3)29-13-11-10-12-14-29/h10-20,23-24H,6-9,21-22H2,1-5H3/b19-17+,20-18+.

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-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 644.84 g/mol, XLogP of 9.42, 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-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 122667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).