1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione

C143H224Br3N5O6S6 — CID 161111227

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CBr)CCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.O=C1CC(c2cccs2)=C2C(=O)NC(c3cccs3)=C12
InChIInChI=1S/C54H86Br2N2O2S2.C54H88N2O2S2.C20H41Br.C15H9NO2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2;1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;17-9-7-8(10-3-1-5-19-10)12-13(9)14(16-15(12)18)11-4-2-6-20-11/h37-40,43-44H,5-36,41-42H2,1-4H3;33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3;20H,3-19H2,1-2H3;1-6H,7H2,(H,16,18)
InChIKeyUJSIYNPJWXEDQT-UHFFFAOYSA-N
MW2541.51 g/mol
LogP47.70
Rot. Bonds95

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione (PubChem CID 161111227) has the molecular formula C143H224Br3N5O6S6 and a molecular weight of 2541.51 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione
PubChem CID161111227
Molecular FormulaC143H224Br3N5O6S6
Molecular Weight2541.51 g/mol
Exact Mass2536.33
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CBr)CCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.O=C1CC(c2cccs2)=C2C(=O)NC(c3cccs3)=C12
InChIInChI=1S/C54H86Br2N2O2S2.C54H88N2O2S2.C20H41Br.C15H9NO2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2;1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;17-9-7-8(10-3-1-5-19-10)12-13(9)14(16-15(12)18)11-4-2-6-20-11/h37-40,43-44H,5-36,41-42H2,1-4H3;33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3;20H,3-19H2,1-2H3;1-6H,7H2,(H,16,18)
InChIKeyUJSIYNPJWXEDQT-UHFFFAOYSA-N
XLogP47.70
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds95
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.51
LogP ≤ 547.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione with MolForge

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Related Compounds

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
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
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-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)-1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 159579785
2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102363279
2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420910
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 177432833
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
CID 159048507
CID 159048507
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
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(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione (CID 161111227) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione is CCCCCCCCCCC(CBr)CCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.O=C1CC(c2cccs2)=C2C(=O)NC(c3cccs3)=C12.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione?
The InChIKey is UJSIYNPJWXEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86Br2N2O2S2.C54H88N2O2S2.C20H41Br.C15H9NO2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2;1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;17-9-7-8(10-3-1-5-19-10)12-13(9)14(16-15(12)18)11-4-2-6-20-11/h37-40,43-44H,5-36,41-42H2,1-4H3;33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3;20H,3-19H2,1-2H3;1-6H,7H2,(H,16,18).
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione has a molecular weight of 2541.51 g/mol, XLogP of 47.70, 95 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;9-(bromomethyl)nonadecane;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione is sourced from PubChem (CID 161111227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).