2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile

C66H56N8O2S2 — CID 139192755

About 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 139192755) has the molecular formula C66H56N8O2S2 and a molecular weight of 1057.36 g/mol. Its IUPAC name is 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 139192755
• Molecular Formula: C66H56N8O2S2
• Molecular Weight: 1057.36 g/mol
• Exact Mass: 1056.40
• IUPAC Name: 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: CCCCCCOc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(C=C(C#N)C#N)c1C#N.CCCCCCOc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(C=C(C#N)C#N)c1C#N
• InChI: InChI=1S/2C33H28N4OS/c2*1-2-3-4-11-20-38-32-30(24-36)31(21-25(22-34)23-35)39-33(32)26-16-18-29(19-17-26)37(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h2*5-10,12-19,21H,2-4,11,20H2,1H3
• InChIKey: FFUVQLKAYSCBDD-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 167.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.36
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile (CID 139192755) is 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile is CCCCCCOc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(C=C(C#N)C#N)c1C#N.CCCCCCOc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc(C=C(C#N)C#N)c1C#N.

What is the InChIKey of 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is FFUVQLKAYSCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H28N4OS/c2*1-2-3-4-11-20-38-32-30(24-36)31(21-25(22-34)23-35)39-33(32)26-16-18-29(19-17-26)37(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h2*5-10,12-19,21H,2-4,11,20H2,1H3.

What are the key properties of 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 1057.36 g/mol, XLogP of 18.29, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 139192755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).