[(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

C46H22F17N3O4S4 — CID 118283093

IUPAC[(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
SMILESN#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
InChIInChI=1S/C46H22F17N3O4S4/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/h1-18,22,68H,21H2/b28-13+,30-14+
InChIKeyIOSMUTHYLDFRQS-INYHGKHKSA-N
MW1131.93 g/mol
LogP16.89
Rot. Bonds18

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

[(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 (PubChem CID 118283093) has the molecular formula C46H22F17N3O4S4 and a molecular weight of 1131.93 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.

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
PubChem CID118283093
Molecular FormulaC46H22F17N3O4S4
Molecular Weight1131.93 g/mol
Exact Mass1131.02
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
SMILESN#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
InChIInChI=1S/C46H22F17N3O4S4/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/h1-18,22,68H,21H2/b28-13+,30-14+
InChIKeyIOSMUTHYLDFRQS-INYHGKHKSA-N
XLogP16.89
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.93
LogP ≤ 516.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [(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 with MolForge

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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?
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 (CID 118283093) 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.
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?
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 is 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?
The InChIKey is IOSMUTHYLDFRQS-INYHGKHKSA-N. The full InChI is InChI=1S/C46H22F17N3O4S4/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/h1-18,22,68H,21H2/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?
[(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 has a molecular weight of 1131.93 g/mol, XLogP of 16.89, 18 rotatable bonds, 1 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 118283093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).