(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C65H50F17N3O7S4 — CID 118283094

IUPAC(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)c4ccc(-c5c(OCCCCCC)cc(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)cc5OCCCCCC)cc4)cc3)cc2s1)C(=O)O
InChIInChI=1S/C65H50F17N3O7S4/c1-4-6-8-10-24-89-48-27-43(91-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-49(90-25-11-9-7-5-2)56(48)39-16-22-42(23-17-39)85(40-18-12-37(13-19-40)50-32-54-52(95-50)30-45(93-54)26-44(34-83)92-36-86)41-20-14-38(15-21-41)51-33-55-53(96-51)31-46(94-55)29-47(84-3)57(87)88/h12-23,26-33,36H,4-11,24-25,35H2,1-2H3,(H,87,88)/b44-26+,47-29-
InChIKeyUUJKUJUNPFEBOD-KWSXTINXSA-N
MW1436.36 g/mol
LogP22.40
Rot. Bonds32

About (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 118283094) has the molecular formula C65H50F17N3O7S4 and a molecular weight of 1436.36 g/mol. Its IUPAC name is (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID118283094
Molecular FormulaC65H50F17N3O7S4
Molecular Weight1436.36 g/mol
Exact Mass1435.23
IUPAC Name(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)c4ccc(-c5c(OCCCCCC)cc(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)cc5OCCCCCC)cc4)cc3)cc2s1)C(=O)O
InChIInChI=1S/C65H50F17N3O7S4/c1-4-6-8-10-24-89-48-27-43(91-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-49(90-25-11-9-7-5-2)56(48)39-16-22-42(23-17-39)85(40-18-12-37(13-19-40)50-32-54-52(95-50)30-45(93-54)26-44(34-83)92-36-86)41-20-14-38(15-21-41)51-33-55-53(96-51)31-46(94-55)29-47(84-3)57(87)88/h12-23,26-33,36H,4-11,24-25,35H2,1-2H3,(H,87,88)/b44-26+,47-29-
InChIKeyUUJKUJUNPFEBOD-KWSXTINXSA-N
XLogP22.40
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.36
LogP ≤ 522.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 118283094) is (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)c4ccc(-c5c(OCCCCCC)cc(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)cc5OCCCCCC)cc4)cc3)cc2s1)C(=O)O.
What is the InChIKey of (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is UUJKUJUNPFEBOD-KWSXTINXSA-N. The full InChI is InChI=1S/C65H50F17N3O7S4/c1-4-6-8-10-24-89-48-27-43(91-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-49(90-25-11-9-7-5-2)56(48)39-16-22-42(23-17-39)85(40-18-12-37(13-19-40)50-32-54-52(95-50)30-45(93-54)26-44(34-83)92-36-86)41-20-14-38(15-21-41)51-33-55-53(96-51)31-46(94-55)29-47(84-3)57(87)88/h12-23,26-33,36H,4-11,24-25,35H2,1-2H3,(H,87,88)/b44-26+,47-29-.
What are the key properties of (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 1436.36 g/mol, XLogP of 22.40, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 118283094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).