(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid

C79H77N5O5S6 — CID 90349833

IUPAC(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C/c2ccc(/C=C(\C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(\C#N)C(=O)O)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C79H77N5O5S6/c1-6-10-14-16-18-54-44-66(38-34-58-28-30-63(82(58)40-12-8-3)42-56(50-80)78(85)86)90-76(54)74-48-72-70(94-74)46-68(92-72)52-20-24-60(25-21-52)84(62-32-36-65(89-5)37-33-62)61-26-22-53(23-27-61)69-47-71-73(93-69)49-75(95-71)77-55(19-17-15-11-7-2)45-67(91-77)39-35-59-29-31-64(83(59)41-13-9-4)43-57(51-81)79(87)88/h20-39,42-49H,6-19,40-41H2,1-5H3,(H,85,86)(H,87,88)/b38-34+,39-35+,56-42+,57-43+
InChIKeyBLYYSMRDQUATLH-LCYYSGFJSA-N
MW1368.92 g/mol
LogP24.28
Rot. Bonds32

About (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 90349833) has the molecular formula C79H77N5O5S6 and a molecular weight of 1368.92 g/mol. Its IUPAC name is (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID90349833
Molecular FormulaC79H77N5O5S6
Molecular Weight1368.92 g/mol
Exact Mass1367.42
IUPAC Name(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C/c2ccc(/C=C(\C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(\C#N)C(=O)O)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C79H77N5O5S6/c1-6-10-14-16-18-54-44-66(38-34-58-28-30-63(82(58)40-12-8-3)42-56(50-80)78(85)86)90-76(54)74-48-72-70(94-74)46-68(92-72)52-20-24-60(25-21-52)84(62-32-36-65(89-5)37-33-62)61-26-22-53(23-27-61)69-47-71-73(93-69)49-75(95-71)77-55(19-17-15-11-7-2)45-67(91-77)39-35-59-29-31-64(83(59)41-13-9-4)43-57(51-81)79(87)88/h20-39,42-49H,6-19,40-41H2,1-5H3,(H,85,86)(H,87,88)/b38-34+,39-35+,56-42+,57-43+
InChIKeyBLYYSMRDQUATLH-LCYYSGFJSA-N
XLogP24.28
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.92
LogP ≤ 524.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid (CID 90349833) is (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C/c2ccc(/C=C(\C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(\C#N)C(=O)O)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1.
What is the InChIKey of (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is BLYYSMRDQUATLH-LCYYSGFJSA-N. The full InChI is InChI=1S/C79H77N5O5S6/c1-6-10-14-16-18-54-44-66(38-34-58-28-30-63(82(58)40-12-8-3)42-56(50-80)78(85)86)90-76(54)74-48-72-70(94-74)46-68(92-72)52-20-24-60(25-21-52)84(62-32-36-65(89-5)37-33-62)61-26-22-53(23-27-61)69-47-71-73(93-69)49-75(95-71)77-55(19-17-15-11-7-2)45-67(91-77)39-35-59-29-31-64(83(59)41-13-9-4)43-57(51-81)79(87)88/h20-39,42-49H,6-19,40-41H2,1-5H3,(H,85,86)(H,87,88)/b38-34+,39-35+,56-42+,57-43+.
What are the key properties of (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1368.92 g/mol, XLogP of 24.28, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 90349833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).