2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C28H14N6OS2 — CID 18329404

About 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 18329404) has the molecular formula C28H14N6OS2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• PubChem CID: 18329404
• Molecular Formula: C28H14N6OS2
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.07
• IUPAC Name: 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• SMILES: COc1ccccc1-n1c(-c2ccc(C=C(C#N)C#N)s2)ccc1-c1ccc(C(C#N)=C(C#N)C#N)s1
• InChI: InChI=1S/C28H14N6OS2/c1-35-25-5-3-2-4-22(25)34-23(27-9-6-20(36-27)12-18(13-29)14-30)7-8-24(34)28-11-10-26(37-28)21(17-33)19(15-31)16-32/h2-12H,1H3
• InChIKey: NYKYPVMHLBYJFA-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 133.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	6.70
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-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The IUPAC name of 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 18329404) is 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

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

The canonical SMILES for 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is COc1ccccc1-n1c(-c2ccc(C=C(C#N)C#N)s2)ccc1-c1ccc(C(C#N)=C(C#N)C#N)s1.

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

The InChIKey is NYKYPVMHLBYJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N6OS2/c1-35-25-5-3-2-4-22(25)34-23(27-9-6-20(36-27)12-18(13-29)14-30)7-8-24(34)28-11-10-26(37-28)21(17-33)19(15-31)16-32/h2-12H,1H3.

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

2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 514.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-1-(2-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 18329404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).