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

C94H144N2O2S6 — CID 58098298

IUPAC1,4-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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc(CCCC)c(-c4ccc(-c5sccc5CCCC)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cc(CCCC)c(-c2ccc(-c3sccc3CCCC)s2)s1
InChIInChI=1S/C94H144N2O2S6/c1-9-17-25-29-33-37-39-43-47-51-55-73(53-49-45-41-35-31-27-19-11-3)71-95-87(83-69-77(59-23-15-7)91(103-83)81-63-61-79(101-81)89-75(57-21-13-5)65-67-99-89)85-86(93(95)97)88(84-70-78(60-24-16-8)92(104-84)82-64-62-80(102-82)90-76(58-22-14-6)66-68-100-90)96(94(85)98)72-74(54-50-46-42-36-32-28-20-12-4)56-52-48-44-40-38-34-30-26-18-10-2/h61-70,73-74H,9-60,71-72H2,1-8H3
InChIKeyMQIWIONJHKVEES-UHFFFAOYSA-N
MW1526.60 g/mol
LogP32.82
Rot. Bonds62

About 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

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 (PubChem CID 58098298) has the molecular formula C94H144N2O2S6 and a molecular weight of 1526.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID58098298
Molecular FormulaC94H144N2O2S6
Molecular Weight1526.60 g/mol
Exact Mass1524.96
IUPAC Name1,4-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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc(CCCC)c(-c4ccc(-c5sccc5CCCC)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cc(CCCC)c(-c2ccc(-c3sccc3CCCC)s2)s1
InChIInChI=1S/C94H144N2O2S6/c1-9-17-25-29-33-37-39-43-47-51-55-73(53-49-45-41-35-31-27-19-11-3)71-95-87(83-69-77(59-23-15-7)91(103-83)81-63-61-79(101-81)89-75(57-21-13-5)65-67-99-89)85-86(93(95)97)88(84-70-78(60-24-16-8)92(104-84)82-64-62-80(102-82)90-76(58-22-14-6)66-68-100-90)96(94(85)98)72-74(54-50-46-42-36-32-28-20-12-4)56-52-48-44-40-38-34-30-26-18-10-2/h61-70,73-74H,9-60,71-72H2,1-8H3
InChIKeyMQIWIONJHKVEES-UHFFFAOYSA-N
XLogP32.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds62
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001526.60
LogP ≤ 532.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[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
CID 159048507
CID 159048507
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
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
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
1,4-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
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
4-[10-[10-[2,5-bis(2-hexyldecyl)-3,6-dioxo-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrol-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2-hexyldecyl)-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426815
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cc(CCCC)c(-c4ccc(-c5sccc5CCCC)s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cc(CCCC)c(-c2ccc(-c3sccc3CCCC)s2)s1.
What is the InChIKey of 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?
The InChIKey is MQIWIONJHKVEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H144N2O2S6/c1-9-17-25-29-33-37-39-43-47-51-55-73(53-49-45-41-35-31-27-19-11-3)71-95-87(83-69-77(59-23-15-7)91(103-83)81-63-61-79(101-81)89-75(57-21-13-5)65-67-99-89)85-86(93(95)97)88(84-70-78(60-24-16-8)92(104-84)82-64-62-80(102-82)90-76(58-22-14-6)66-68-100-90)96(94(85)98)72-74(54-50-46-42-36-32-28-20-12-4)56-52-48-44-40-38-34-30-26-18-10-2/h61-70,73-74H,9-60,71-72H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1526.60 g/mol, XLogP of 32.82, 62 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58098298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).