2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C28H10ClN7S2 — CID 12040407

About 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 12040407) has the molecular formula C28H10ClN7S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• PubChem CID: 12040407
• Molecular Formula: C28H10ClN7S2
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.01
• IUPAC Name: 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• SMILES: N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C28H10ClN7S2/c29-19-1-3-20(4-2-19)36-23(27-9-7-25(37-27)21(15-34)17(11-30)12-31)5-6-24(36)28-10-8-26(38-28)22(16-35)18(13-32)14-33/h1-10H
• InChIKey: HUBLHRNRVMFTKH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 147.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The IUPAC name of 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 12040407) is 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

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

The canonical SMILES for 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccc(Cl)cc2)s1.

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

The InChIKey is HUBLHRNRVMFTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10ClN7S2/c29-19-1-3-20(4-2-19)36-23(27-9-7-25(37-27)21(15-34)17(11-30)12-31)5-6-24(36)28-10-8-26(38-28)22(16-35)18(13-32)14-33/h1-10H.

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

2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 544.02 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 12040407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).