2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile

C50H46N4O3S — CID 139375686

About 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile (PubChem CID 139375686) has the molecular formula C50H46N4O3S and a molecular weight of 783.01 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 139375686
• Molecular Formula: C50H46N4O3S
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.33
• IUPAC Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCCO)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(-c4ccccc4)cc3)s2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C50H46N4O3S/c1-3-4-29-54(30-11-12-31-55)43-23-19-40(48(32-43)56-36-37-13-7-5-8-14-37)20-24-44-25-26-45(58-44)27-28-47-46(35-53)49(41(33-51)34-52)57-50(47,2)42-21-17-39(18-22-42)38-15-9-6-10-16-38/h5-10,13-28,32,55H,3-4,11-12,29-31,36H2,1-2H3/b24-20+,28-27+
• InChIKey: USNCUMOWVAOLGG-ZJVQPCRISA-N
• XLogP: 11.62
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile (CID 139375686) is 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCCO)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(-c4ccccc4)cc3)s2)c(OCc2ccccc2)c1.

What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile?

The InChIKey is USNCUMOWVAOLGG-ZJVQPCRISA-N. The full InChI is InChI=1S/C50H46N4O3S/c1-3-4-29-54(30-11-12-31-55)43-23-19-40(48(32-43)56-36-37-13-7-5-8-14-37)20-24-44-25-26-45(58-44)27-28-47-46(35-53)49(41(33-51)34-52)57-50(47,2)42-21-17-39(18-22-42)38-15-9-6-10-16-38/h5-10,13-28,32,55H,3-4,11-12,29-31,36H2,1-2H3/b24-20+,28-27+.

What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 783.01 g/mol, XLogP of 11.62, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 139375686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).