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

C114H162BBr3N4O6S8 — CID 159579785

IUPAC1,4-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
SMILESCC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C54H75BrN2O2S4.C46H70Br2N2O2S2.C14H17BO2S2/c1-5-9-13-17-19-23-28-40(26-21-15-11-7-3)38-56-51(46-34-33-45(62-46)44-32-31-43(61-44)42-30-25-37-60-42)49-50(54(56)59)52(47-35-36-48(55)63-47)57(53(49)58)39-41(27-22-16-12-8-4)29-24-20-18-14-10-6-2;1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2;1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h25,30-37,40-41H,5-24,26-29,38-39H2,1-4H3;29-32,35-36H,5-28,33-34H2,1-4H3;5-9H,1-4H3
InChIKeyMIWDUXKEAKHSFL-UHFFFAOYSA-N
MW2191.63 g/mol
LogP38.10
Rot. Bonds64

About 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

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 (PubChem CID 159579785) has the molecular formula C114H162BBr3N4O6S8 and a molecular weight of 2191.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID159579785
Molecular FormulaC114H162BBr3N4O6S8
Molecular Weight2191.63 g/mol
Exact Mass2186.79
IUPAC Name1,4-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
SMILESCC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C54H75BrN2O2S4.C46H70Br2N2O2S2.C14H17BO2S2/c1-5-9-13-17-19-23-28-40(26-21-15-11-7-3)38-56-51(46-34-33-45(62-46)44-32-31-43(61-44)42-30-25-37-60-42)49-50(54(56)59)52(47-35-36-48(55)63-47)57(53(49)58)39-41(27-22-16-12-8-4)29-24-20-18-14-10-6-2;1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2;1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h25,30-37,40-41H,5-24,26-29,38-39H2,1-4H3;29-32,35-36H,5-28,33-34H2,1-4H3;5-9H,1-4H3
InChIKeyMIWDUXKEAKHSFL-UHFFFAOYSA-N
XLogP38.10
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.63
LogP ≤ 538.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 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

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-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-hexyldecyl)-4-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dibromo-1,3-thiazole;methane
CID 159347510
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
2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122231608
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132918185
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
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
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
2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 143787256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 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?
The InChIKey is MIWDUXKEAKHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75BrN2O2S4.C46H70Br2N2O2S2.C14H17BO2S2/c1-5-9-13-17-19-23-28-40(26-21-15-11-7-3)38-56-51(46-34-33-45(62-46)44-32-31-43(61-44)42-30-25-37-60-42)49-50(54(56)59)52(47-35-36-48(55)63-47)57(53(49)58)39-41(27-22-16-12-8-4)29-24-20-18-14-10-6-2;1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2;1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h25,30-37,40-41H,5-24,26-29,38-39H2,1-4H3;29-32,35-36H,5-28,33-34H2,1-4H3;5-9H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 2191.63 g/mol, XLogP of 38.10, 64 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159579785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).