(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid

C65H50F17N3O7S4 — CID 129156415

IUPAC(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid
SMILESCCCCCCOc1cc(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)cc(OCCCCCC)c1-c1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1
InChIInChI=1S/C65H50F17N3O7S4/c1-3-5-7-9-23-90-47-27-44(92-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-48(91-24-10-8-6-4-2)55(47)38-15-21-43(22-16-38)85(41-17-11-36(12-18-41)49-31-53-51(95-49)29-45(93-53)25-39(33-83)56(86)87)42-19-13-37(14-20-42)50-32-54-52(96-50)30-46(94-54)26-40(34-84)57(88)89/h11-22,25-32H,3-10,23-24,35H2,1-2H3,(H,86,87)(H,88,89)/b39-25+,40-26+
InChIKeySXGSIDNDWMTOQT-YXTVXKGXSA-N
MW1436.36 g/mol
LogP22.00
Rot. Bonds31

About (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid

(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid (PubChem CID 129156415) has the molecular formula C65H50F17N3O7S4 and a molecular weight of 1436.36 g/mol. Its IUPAC name is (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid
PubChem CID129156415
Molecular FormulaC65H50F17N3O7S4
Molecular Weight1436.36 g/mol
Exact Mass1435.23
IUPAC Name(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid
SMILESCCCCCCOc1cc(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)cc(OCCCCCC)c1-c1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1
InChIInChI=1S/C65H50F17N3O7S4/c1-3-5-7-9-23-90-47-27-44(92-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-48(91-24-10-8-6-4-2)55(47)38-15-21-43(22-16-38)85(41-17-11-36(12-18-41)49-31-53-51(95-49)29-45(93-53)25-39(33-83)56(86)87)42-19-13-37(14-20-42)50-32-54-52(96-50)30-46(94-54)26-40(34-84)57(88)89/h11-22,25-32H,3-10,23-24,35H2,1-2H3,(H,86,87)(H,88,89)/b39-25+,40-26+
InChIKeySXGSIDNDWMTOQT-YXTVXKGXSA-N
XLogP22.00
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.36
LogP ≤ 522.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid (CID 129156415) is (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid is CCCCCCOc1cc(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)cc(OCCCCCC)c1-c1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1.
What is the InChIKey of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid?
The InChIKey is SXGSIDNDWMTOQT-YXTVXKGXSA-N. The full InChI is InChI=1S/C65H50F17N3O7S4/c1-3-5-7-9-23-90-47-27-44(92-35-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)28-48(91-24-10-8-6-4-2)55(47)38-15-21-43(22-16-38)85(41-17-11-36(12-18-41)49-31-53-51(95-49)29-45(93-53)25-39(33-83)56(86)87)42-19-13-37(14-20-42)50-32-54-52(96-50)30-46(94-54)26-40(34-84)57(88)89/h11-22,25-32H,3-10,23-24,35H2,1-2H3,(H,86,87)(H,88,89)/b39-25+,40-26+.
What are the key properties of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid?
(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid has a molecular weight of 1436.36 g/mol, XLogP of 22.00, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]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-cyanoprop-2-enoic acid is sourced from PubChem (CID 129156415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).