[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde

C47H24F17N3O5S4 — CID 157481583

About [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde

[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde (PubChem CID 157481583) has the molecular formula C47H24F17N3O5S4 and a molecular weight of 1161.96 g/mol. Its IUPAC name is [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde.

Molecular Properties

• Compound Name: [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde
• PubChem CID: 157481583
• Molecular Formula: C47H24F17N3O5S4
• Molecular Weight: 1161.96 g/mol
• Exact Mass: 1161.03
• IUPAC Name: [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde
• SMILES: C=O.N#C/C(O)=C\c1cc2sc(-c3ccc(N(c4ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)cc3)cc2s1
• InChI: InChI=1S/C46H22F17N3O4S4.CH2O/c47-39(48,40(49,50)41(51,52)42(53,54)43(55,56)44(57,58)45(59,60)46(61,62)63)21-69-29-11-9-27(10-12-29)66(25-5-1-23(2-6-25)33-17-37-35(73-33)15-31(71-37)13-28(68)19-64)26-7-3-24(4-8-26)34-18-38-36(74-34)16-32(72-38)14-30(20-65)70-22-67;1-2/h1-18,22,68H,21H2;1H2/b28-13+,30-14+
• InChIKey: BWFJWXSSYGNPLM-IMUDHZPXSA-N
• XLogP: 16.71
• TPSA: 123.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.96
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde?

The IUPAC name of [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde (CID 157481583) is [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde.

What is the SMILES notation for [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde?

The canonical SMILES for [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde is C=O.N#C/C(O)=C\c1cc2sc(-c3ccc(N(c4ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)cc3)cc2s1.

What is the InChIKey of [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde?

The InChIKey is BWFJWXSSYGNPLM-IMUDHZPXSA-N. The full InChI is InChI=1S/C46H22F17N3O4S4.CH2O/c47-39(48,40(49,50)41(51,52)42(53,54)43(55,56)44(57,58)45(59,60)46(61,62)63)21-69-29-11-9-27(10-12-29)66(25-5-1-23(2-6-25)33-17-37-35(73-33)15-31(71-37)13-28(68)19-64)26-7-3-24(4-8-26)34-18-38-36(74-34)16-32(72-38)14-30(20-65)70-22-67;1-2/h1-18,22,68H,21H2;1H2/b28-13+,30-14+;.

What are the key properties of [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde?

[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde has a molecular weight of 1161.96 g/mol, XLogP of 16.71, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde is sourced from PubChem (CID 157481583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).