4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C108H160N2O2S8 — CID 91174048

IUPAC4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C(C)(C)C)cc4CCCCCC)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2sc(-c3ccc(C(C)(C)C(C)(C)c4cc(CCCCCC)c(-c5sc(-c6ccc(C(C)(C)C)s6)cc5CCCCCC)s4)s3)cc2CCCCCC)s1
InChIInChI=1S/C108H160N2O2S8/c1-19-27-35-43-45-49-57-77(55-47-37-29-21-3)75-109-97(95-96(104(109)112)98(110(103(95)111)76-78(56-48-38-30-22-4)58-50-46-44-36-28-20-2)86-64-66-88(114-86)100-81(61-53-41-33-25-7)73-93(119-100)106(12,13)14)85-63-65-87(113-85)99-79(59-51-39-31-23-5)71-89(117-99)84-68-70-92(116-84)107(15,16)108(17,18)94-74-82(62-54-42-34-26-8)102(120-94)101-80(60-52-40-32-24-6)72-90(118-101)83-67-69-91(115-83)105(9,10)11/h63-74,77-78H,19-62,75-76H2,1-18H3
InChIKeyZWWQVXBEDKZOKJ-UHFFFAOYSA-N
MW1775.02 g/mol
LogP37.34
Rot. Bonds58

About 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 91174048) has the molecular formula C108H160N2O2S8 and a molecular weight of 1775.02 g/mol. Its IUPAC name is 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID91174048
Molecular FormulaC108H160N2O2S8
Molecular Weight1775.02 g/mol
Exact Mass1773.02
IUPAC Name4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C(C)(C)C)cc4CCCCCC)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2sc(-c3ccc(C(C)(C)C(C)(C)c4cc(CCCCCC)c(-c5sc(-c6ccc(C(C)(C)C)s6)cc5CCCCCC)s4)s3)cc2CCCCCC)s1
InChIInChI=1S/C108H160N2O2S8/c1-19-27-35-43-45-49-57-77(55-47-37-29-21-3)75-109-97(95-96(104(109)112)98(110(103(95)111)76-78(56-48-38-30-22-4)58-50-46-44-36-28-20-2)86-64-66-88(114-86)100-81(61-53-41-33-25-7)73-93(119-100)106(12,13)14)85-63-65-87(113-85)99-79(59-51-39-31-23-5)71-89(117-99)84-68-70-92(116-84)107(15,16)108(17,18)94-74-82(62-54-42-34-26-8)102(120-94)101-80(60-52-40-32-24-6)72-90(118-101)83-67-69-91(115-83)105(9,10)11/h63-74,77-78H,19-62,75-76H2,1-18H3
InChIKeyZWWQVXBEDKZOKJ-UHFFFAOYSA-N
XLogP37.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001775.02
LogP ≤ 537.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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
1-[5-(10-tert-butyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226217
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 158607464
1-[5-[5-(10-tert-butyl-5,9-didodecyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226266
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
1-[5-[5-[7-(2-aminopropan-2-yl)-9,9-dihexylfluoren-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-4-[5-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91187197
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
1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91414216
CID 159048507
CID 159048507
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 91174048) is 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C(C)(C)C)cc4CCCCCC)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2sc(-c3ccc(C(C)(C)C(C)(C)c4cc(CCCCCC)c(-c5sc(-c6ccc(C(C)(C)C)s6)cc5CCCCCC)s4)s3)cc2CCCCCC)s1.
What is the InChIKey of 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is ZWWQVXBEDKZOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H160N2O2S8/c1-19-27-35-43-45-49-57-77(55-47-37-29-21-3)75-109-97(95-96(104(109)112)98(110(103(95)111)76-78(56-48-38-30-22-4)58-50-46-44-36-28-20-2)86-64-66-88(114-86)100-81(61-53-41-33-25-7)73-93(119-100)106(12,13)14)85-63-65-87(113-85)99-79(59-51-39-31-23-5)71-89(117-99)84-68-70-92(116-84)107(15,16)108(17,18)94-74-82(62-54-42-34-26-8)102(120-94)101-80(60-52-40-32-24-6)72-90(118-101)83-67-69-91(115-83)105(9,10)11/h63-74,77-78H,19-62,75-76H2,1-18H3.
What are the key properties of 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1775.02 g/mol, XLogP of 37.34, 58 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 91174048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).