[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 123659473

IUPAC[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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#CC(=O)Cc1cc2sc(-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/h1-12,14-18,22H,13,21H2
InChIKeyDBCCLMWAPKCLQG-UHFFFAOYSA-N
MW1131.93 g/mol
LogP16.10
Rot. Bonds19

About [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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

[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 123659473) has the molecular formula C46H22F17N3O4S4 and a molecular weight of 1131.93 g/mol. Its IUPAC name is [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 CID123659473
Molecular FormulaC46H22F17N3O4S4
Molecular Weight1131.93 g/mol
Exact Mass1131.02
IUPAC Name[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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#CC(=O)Cc1cc2sc(-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/h1-12,14-18,22H,13,21H2
InChIKeyDBCCLMWAPKCLQG-UHFFFAOYSA-N
XLogP16.10
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.93
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 123659473) is [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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#CC(=O)Cc1cc2sc(-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 [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 DBCCLMWAPKCLQG-UHFFFAOYSA-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/h1-12,14-18,22H,13,21H2.
What are the key properties of [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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?
[1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 16.10, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-[5-[4-[4-[2-(2-cyano-2-oxoethyl)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 123659473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).