(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile

C79H81N5OS6 — CID 144684330

IUPAC(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile
SMILESCCCCCCc1cc(/C=C/c2ccc(/C=C(/C)C#N)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(/C)C#N)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C79H81N5OS6/c1-8-12-16-18-20-58-46-68(40-36-60-30-32-65(44-54(5)52-80)82(60)42-14-10-3)86-78(58)76-50-74-72(90-76)48-70(88-74)56-22-26-62(27-23-56)84(64-34-38-67(85-7)39-35-64)63-28-24-57(25-29-63)71-49-73-75(89-71)51-77(91-73)79-59(21-19-17-13-9-2)47-69(87-79)41-37-61-31-33-66(45-55(6)53-81)83(61)43-15-11-4/h22-41,44-51H,8-21,42-43H2,1-7H3/b40-36+,41-37+,54-44-,55-45-
InChIKeyBDXDTJIVBFKHFV-YGDOQNNXSA-N
MW1308.95 g/mol
LogP26.15
Rot. Bonds30

About (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile

(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile (PubChem CID 144684330) has the molecular formula C79H81N5OS6 and a molecular weight of 1308.95 g/mol. Its IUPAC name is (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile
PubChem CID144684330
Molecular FormulaC79H81N5OS6
Molecular Weight1308.95 g/mol
Exact Mass1307.48
IUPAC Name(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile
SMILESCCCCCCc1cc(/C=C/c2ccc(/C=C(/C)C#N)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(/C)C#N)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C79H81N5OS6/c1-8-12-16-18-20-58-46-68(40-36-60-30-32-65(44-54(5)52-80)82(60)42-14-10-3)86-78(58)76-50-74-72(90-76)48-70(88-74)56-22-26-62(27-23-56)84(64-34-38-67(85-7)39-35-64)63-28-24-57(25-29-63)71-49-73-75(89-71)51-77(91-73)79-59(21-19-17-13-9-2)47-69(87-79)41-37-61-31-33-66(45-55(6)53-81)83(61)43-15-11-4/h22-41,44-51H,8-21,42-43H2,1-7H3/b40-36+,41-37+,54-44-,55-45-
InChIKeyBDXDTJIVBFKHFV-YGDOQNNXSA-N
XLogP26.15
TPSA69.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.95
LogP ≤ 526.15
H-Bond Donors ≤ 50
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'}

Analyze (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
4,5,9,10-Tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102298180
2-Phenyl-1-(4-methoxyphenyl)-5-(5-(tricyanoethenyl)-2-thienyl)pyrrole
CID 102462534
1,3-Dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
CID 139190492
1,4-Dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
CID 139190493
(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-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 90349801
(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
(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
2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid
CID 123248538
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
2-[[2-[5-(1-Benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile
CID 139839932

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-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile (CID 144684330) is (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile is CCCCCCc1cc(/C=C/c2ccc(/C=C(/C)C#N)n2CCCC)sc1-c1cc2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(-c5cc6sc(-c7sc(/C=C/c8ccc(/C=C(/C)C#N)n8CCCC)cc7CCCCCC)cc6s5)cc4)cc3)cc2s1.
What is the InChIKey of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile?
The InChIKey is BDXDTJIVBFKHFV-YGDOQNNXSA-N. The full InChI is InChI=1S/C79H81N5OS6/c1-8-12-16-18-20-58-46-68(40-36-60-30-32-65(44-54(5)52-80)82(60)42-14-10-3)86-78(58)76-50-74-72(90-76)48-70(88-74)56-22-26-62(27-23-56)84(64-34-38-67(85-7)39-35-64)63-28-24-57(25-29-63)71-49-73-75(89-71)51-77(91-73)79-59(21-19-17-13-9-2)47-69(87-79)41-37-61-31-33-66(45-55(6)53-81)83(61)43-15-11-4/h22-41,44-51H,8-21,42-43H2,1-7H3/b40-36+,41-37+,54-44-,55-45-.
What are the key properties of (Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile?
(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile has a molecular weight of 1308.95 g/mol, XLogP of 26.15, 30 rotatable bonds, 0 hydrogen bond donors, and 12 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-[(Z)-2-cyanoprop-1-enyl]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-methylprop-2-enenitrile is sourced from PubChem (CID 144684330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).