2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C36H23N5S2 — CID 102332271

About 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 102332271) has the molecular formula C36H23N5S2 and a molecular weight of 589.75 g/mol. Its IUPAC name is 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• PubChem CID: 102332271
• Molecular Formula: C36H23N5S2
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.14
• IUPAC Name: 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• SMILES: Cc1ccc(-n2c(-c3ccc(C(C#N)=C(C#N)C#N)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)s2)cc1
• InChI: InChI=1S/C36H23N5S2/c1-25-12-14-29(15-13-25)41-31(34-19-18-33(42-34)30(24-39)26(22-37)23-38)16-17-32(41)35-20-21-36(43-35)40(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-21H,1H3
• InChIKey: LQFMAYWTNDFVJU-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 79.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	10.04
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-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The IUPAC name of 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 102332271) is 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

What is the SMILES notation for 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The canonical SMILES for 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is Cc1ccc(-n2c(-c3ccc(C(C#N)=C(C#N)C#N)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)s2)cc1.

What is the InChIKey of 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The InChIKey is LQFMAYWTNDFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5S2/c1-25-12-14-29(15-13-25)41-31(34-19-18-33(42-34)30(24-39)26(22-37)23-38)16-17-32(41)35-20-21-36(43-35)40(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-21H,1H3.

What are the key properties of 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 589.75 g/mol, XLogP of 10.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 102332271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).