(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C28H22N4S4 — CID 169051786

About (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051786) has the molecular formula C28H22N4S4 and a molecular weight of 542.78 g/mol. Its IUPAC name is (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051786
• Molecular Formula: C28H22N4S4
• Molecular Weight: 542.78 g/mol
• Exact Mass: 542.07
• IUPAC Name: (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1cc2sc(-c3cc4sc(/C=C(\C#N)[N+]#[C-])c(CC(CC)CCCC)c4s3)cc2s1
• InChI: InChI=1S/C28H22N4S4/c1-5-7-8-17(6-2)9-21-22(11-19(16-30)32-4)34-27-14-26(36-28(21)27)25-13-24-23(35-25)12-20(33-24)10-18(15-29)31-3/h10-14,17H,5-9H2,1-2H3/b18-10-,19-11+
• InChIKey: CTYIQBBSUQNIPF-OMYAATJGSA-N
• XLogP: 10.23
• TPSA: 56.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.78
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051786) is (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc2sc(-c3cc4sc(/C=C(\C#N)[N+]#[C-])c(CC(CC)CCCC)c4s3)cc2s1.

What is the InChIKey of (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is CTYIQBBSUQNIPF-OMYAATJGSA-N. The full InChI is InChI=1S/C28H22N4S4/c1-5-7-8-17(6-2)9-21-22(11-19(16-30)32-4)34-27-14-26(36-28(21)27)25-13-24-23(35-25)12-20(33-24)10-18(15-29)31-3/h10-14,17H,5-9H2,1-2H3/b18-10-,19-11+.

What are the key properties of (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 542.78 g/mol, XLogP of 10.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).