(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid

C79H77N5O5S6 — CID 118655923

IUPAC(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2cc(CCCCCC)c(-c3cc4sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(-c7cc8sc(-c9sc(/C=C/c%10ccc(/C=C(\C#N)OC=O)n%10CCCC)cc9CCCCCC)cc8s7)cc6)cc5)cc4s3)s2)n1CCCC)C(=O)O
InChIInChI=1S/C79H77N5O5S6/c1-7-11-15-17-19-55-43-66(39-35-57-29-31-62(82(57)41-13-9-3)45-65(51-80)89-52-85)90-77(55)75-49-73-71(94-75)47-69(92-73)53-21-25-59(26-22-53)84(61-33-37-64(88-6)38-34-61)60-27-23-54(24-28-60)70-48-72-74(93-70)50-76(95-72)78-56(20-18-16-12-8-2)44-67(91-78)40-36-58-30-32-63(83(58)42-14-10-4)46-68(81-5)79(86)87/h21-40,43-50,52H,7-20,41-42H2,1-4,6H3,(H,86,87)/b39-35+,40-36+,65-45+,68-46-
InChIKeyJDUUQJBRZDVOPZ-CFGXQKNGSA-N
MW1368.92 g/mol
LogP24.68
Rot. Bonds33

About (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid

(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid (PubChem CID 118655923) has the molecular formula C79H77N5O5S6 and a molecular weight of 1368.92 g/mol. Its IUPAC name is (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid
PubChem CID118655923
Molecular FormulaC79H77N5O5S6
Molecular Weight1368.92 g/mol
Exact Mass1367.42
IUPAC Name(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2cc(CCCCCC)c(-c3cc4sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(-c7cc8sc(-c9sc(/C=C/c%10ccc(/C=C(\C#N)OC=O)n%10CCCC)cc9CCCCCC)cc8s7)cc6)cc5)cc4s3)s2)n1CCCC)C(=O)O
InChIInChI=1S/C79H77N5O5S6/c1-7-11-15-17-19-55-43-66(39-35-57-29-31-62(82(57)41-13-9-3)45-65(51-80)89-52-85)90-77(55)75-49-73-71(94-75)47-69(92-73)53-21-25-59(26-22-53)84(61-33-37-64(88-6)38-34-61)60-27-23-54(24-28-60)70-48-72-74(93-70)50-76(95-72)78-56(20-18-16-12-8-2)44-67(91-78)40-36-58-30-32-63(83(58)42-14-10-4)46-68(81-5)79(86)87/h21-40,43-50,52H,7-20,41-42H2,1-4,6H3,(H,86,87)/b39-35+,40-36+,65-45+,68-46-
InChIKeyJDUUQJBRZDVOPZ-CFGXQKNGSA-N
XLogP24.68
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.92
LogP ≤ 524.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid (CID 118655923) is (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(/C=C/c2cc(CCCCCC)c(-c3cc4sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(-c7cc8sc(-c9sc(/C=C/c%10ccc(/C=C(\C#N)OC=O)n%10CCCC)cc9CCCCCC)cc8s7)cc6)cc5)cc4s3)s2)n1CCCC)C(=O)O.
What is the InChIKey of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid?
The InChIKey is JDUUQJBRZDVOPZ-CFGXQKNGSA-N. The full InChI is InChI=1S/C79H77N5O5S6/c1-7-11-15-17-19-55-43-66(39-35-57-29-31-62(82(57)41-13-9-3)45-65(51-80)89-52-85)90-77(55)75-49-73-71(94-75)47-69(92-73)53-21-25-59(26-22-53)84(61-33-37-64(88-6)38-34-61)60-27-23-54(24-28-60)70-48-72-74(93-70)50-76(95-72)78-56(20-18-16-12-8-2)44-67(91-78)40-36-58-30-32-63(83(58)42-14-10-4)46-68(81-5)79(86)87/h21-40,43-50,52H,7-20,41-42H2,1-4,6H3,(H,86,87)/b39-35+,40-36+,65-45+,68-46-.
What are the key properties of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid?
(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid has a molecular weight of 1368.92 g/mol, XLogP of 24.68, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-cyano-2-formyloxyethenyl]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-isocyanoprop-2-enoic acid is sourced from PubChem (CID 118655923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).