3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 123995159

IUPAC3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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=Cc2ccc(C=C(C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(C=Cc8ccc(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)
InChIKeyBLYYSMRDQUATLH-UHFFFAOYSA-N
MW1368.92 g/mol
LogP24.28
Rot. Bonds32

About 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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

3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 123995159) has the molecular formula C79H77N5O5S6 and a molecular weight of 1368.92 g/mol. Its IUPAC name is 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 Name3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 CID123995159
Molecular FormulaC79H77N5O5S6
Molecular Weight1368.92 g/mol
Exact Mass1367.42
IUPAC Name3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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=Cc2ccc(C=C(C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(C=Cc8ccc(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)
InChIKeyBLYYSMRDQUATLH-UHFFFAOYSA-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 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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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Related Compounds

(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145983223
(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201182
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201183
(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102201184
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697175
(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697176
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697262
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697263
(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59403697
(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
CID 67962210
(E)-2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 67962214

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 123995159) is 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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=Cc2ccc(C=C(C#N)C(=O)O)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(C=Cc8ccc(C=C(C#N)C(=O)O)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1.
What is the InChIKey of 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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-UHFFFAOYSA-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).
What are the key properties of 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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?
3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 3-[1-butyl-5-[2-[5-[2-[4-[4-[5-[5-[2-[1-butyl-5-(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 123995159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).