4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C80H88N4O4S7 — CID 102502113

IUPAC4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7cc8ccccc8s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C80H88N4O4S7/c1-9-17-25-49(13-5)45-81-73(69-71(79(81)87)75(83(77(69)85)47-51(15-7)27-19-11-3)65-41-37-61(94-65)67-43-53-29-21-23-31-55(53)89-67)63-39-35-59(92-63)57-33-34-58(91-57)60-36-40-64(93-60)74-70-72(80(88)82(74)46-50(14-6)26-18-10-2)76(84(78(70)86)48-52(16-8)28-20-12-4)66-42-38-62(95-66)68-44-54-30-22-24-32-56(54)90-68/h21-24,29-44,49-52H,9-20,25-28,45-48H2,1-8H3
InChIKeyJWAONDCTOXYYPB-UHFFFAOYSA-N
MW1394.08 g/mol
LogP23.57
Rot. Bonds32

About 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102502113) has the molecular formula C80H88N4O4S7 and a molecular weight of 1394.08 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102502113
Molecular FormulaC80H88N4O4S7
Molecular Weight1394.08 g/mol
Exact Mass1392.49
IUPAC Name4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7cc8ccccc8s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C80H88N4O4S7/c1-9-17-25-49(13-5)45-81-73(69-71(79(81)87)75(83(77(69)85)47-51(15-7)27-19-11-3)65-41-37-61(94-65)67-43-53-29-21-23-31-55(53)89-67)63-39-35-59(92-63)57-33-34-58(91-57)60-36-40-64(93-60)74-70-72(80(88)82(74)46-50(14-6)26-18-10-2)76(84(78(70)86)48-52(16-8)28-20-12-4)66-42-38-62(95-66)68-44-54-30-22-24-32-56(54)90-68/h21-24,29-44,49-52H,9-20,25-28,45-48H2,1-8H3
InChIKeyJWAONDCTOXYYPB-UHFFFAOYSA-N
XLogP23.57
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.08
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122386862
4-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102492836
1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426830
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 139513816
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132849257
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
CID 146360758

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102502113) is 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7cc8ccccc8s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is JWAONDCTOXYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88N4O4S7/c1-9-17-25-49(13-5)45-81-73(69-71(79(81)87)75(83(77(69)85)47-51(15-7)27-19-11-3)65-41-37-61(94-65)67-43-53-29-21-23-31-55(53)89-67)63-39-35-59(92-63)57-33-34-58(91-57)60-36-40-64(93-60)74-70-72(80(88)82(74)46-50(14-6)26-18-10-2)76(84(78(70)86)48-52(16-8)28-20-12-4)66-42-38-62(95-66)68-44-54-30-22-24-32-56(54)90-68/h21-24,29-44,49-52H,9-20,25-28,45-48H2,1-8H3.
What are the key properties of 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1394.08 g/mol, XLogP of 23.57, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102502113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).