2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C40H25N3S4 — CID 102205328

About 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 102205328) has the molecular formula C40H25N3S4 and a molecular weight of 675.93 g/mol. Its IUPAC name is 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 102205328
• Molecular Formula: C40H25N3S4
• Molecular Weight: 675.93 g/mol
• Exact Mass: 675.09
• IUPAC Name: 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)s2)s1
• InChI: InChI=1S/C40H25N3S4/c41-26-28(27-42)25-35-19-22-38(46-35)37-20-17-33(44-37)15-16-34-18-21-39(45-34)40-24-23-36(47-40)29-11-13-32(14-12-29)43(30-7-3-1-4-8-30)31-9-5-2-6-10-31/h1-25H/b16-15+
• InChIKey: POZCRTZCUSDHBY-FOCLMDBBSA-N
• XLogP: 13.00
• TPSA: 50.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.93
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 102205328) is 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)s2)s1.

What is the InChIKey of 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is POZCRTZCUSDHBY-FOCLMDBBSA-N. The full InChI is InChI=1S/C40H25N3S4/c41-26-28(27-42)25-35-19-22-38(46-35)37-20-17-33(44-37)15-16-34-18-21-39(45-34)40-24-23-36(47-40)29-11-13-32(14-12-29)43(30-7-3-1-4-8-30)31-9-5-2-6-10-31/h1-25H/b16-15+.

What are the key properties of 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 675.93 g/mol, XLogP of 13.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 102205328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).