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

C113H176B2Br2N6O8S6 — CID 159347510

IUPAC2,5-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
SMILESBrc1cnc(Br)s1.C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cnc(C)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C58H94B2N2O6S2.C51H77N3O2S3.C3HBr2NS.CH4/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2;1-7-11-15-19-21-25-29-40(27-23-17-13-9-3)36-53-48(43-32-31-38(5)57-43)46-47(51(53)56)49(44-34-33-42(59-44)45-35-52-39(6)58-45)54(50(46)55)37-41(28-24-18-14-10-4)30-26-22-20-16-12-8-2;4-2-1-6-3(5)7-2;/h37-40,43-44H,13-36,41-42H2,1-12H3;31-35,40-41H,7-30,36-37H2,1-6H3;1H;1H4
InChIKeyLGXKNUCRFAEWRO-UHFFFAOYSA-N
MW2120.52 g/mol
LogP34.22
Rot. Bonds63

About 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

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 (PubChem CID 159347510) has the molecular formula C113H176B2Br2N6O8S6 and a molecular weight of 2120.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID159347510
Molecular FormulaC113H176B2Br2N6O8S6
Molecular Weight2120.52 g/mol
Exact Mass2117.04
IUPAC Name2,5-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
SMILESBrc1cnc(Br)s1.C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cnc(C)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C58H94B2N2O6S2.C51H77N3O2S3.C3HBr2NS.CH4/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2;1-7-11-15-19-21-25-29-40(27-23-17-13-9-3)36-53-48(43-32-31-38(5)57-43)46-47(51(53)56)49(44-34-33-42(59-44)45-35-52-39(6)58-45)54(50(46)55)37-41(28-24-18-14-10-4)30-26-22-20-16-12-8-2;4-2-1-6-3(5)7-2;/h37-40,43-44H,13-36,41-42H2,1-12H3;31-35,40-41H,7-30,36-37H2,1-6H3;1H;1H4
InChIKeyLGXKNUCRFAEWRO-UHFFFAOYSA-N
XLogP34.22
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds63
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002120.52
LogP ≤ 534.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 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 with MolForge

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Related Compounds

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(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
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(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)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
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
1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 161292579
azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162678849
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
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
azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162679006
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cnc(Br)s1.C.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cnc(C)s4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 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?
The InChIKey is LGXKNUCRFAEWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94B2N2O6S2.C51H77N3O2S3.C3HBr2NS.CH4/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2;1-7-11-15-19-21-25-29-40(27-23-17-13-9-3)36-53-48(43-32-31-38(5)57-43)46-47(51(53)56)49(44-34-33-42(59-44)45-35-52-39(6)58-45)54(50(46)55)37-41(28-24-18-14-10-4)30-26-22-20-16-12-8-2;4-2-1-6-3(5)7-2;/h37-40,43-44H,13-36,41-42H2,1-12H3;31-35,40-41H,7-30,36-37H2,1-6H3;1H;1H4.
What are the key properties of 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?
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 has a molecular weight of 2120.52 g/mol, XLogP of 34.22, 63 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159347510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).