4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane

C124H190B3BrN6O5S12 — CID 157191930

About 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane

4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane (PubChem CID 157191930) has the molecular formula C124H190B3BrN6O5S12 and a molecular weight of 2342.06 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane
• PubChem CID: 157191930
• Molecular Formula: C124H190B3BrN6O5S12
• Molecular Weight: 2342.06 g/mol
• Exact Mass: 2339.09
• IUPAC Name: 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane
• SMILES: Brc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)c3nsnc23)s1.C.C.C.C.C=C.C=C.C=C/C(=C\C=C(/C)N(CC)CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(CC(CC)CCCC)s4)s3)c3nsnc23)s1.C=CC=C.C=CC=C.CB(OC(C)(C)C(C)C)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CC.CC.CC.CC.CCCCC(C)CC.S.S.S.S
• InChI: InChI=1S/C37H52B3NO5.C37H43N3S4.C18H9BrN2S4.C8H18.2C4H6.4C2H6.2C2H4.4CH4.4H2S/c1-26(2)33(3,4)42-38(13)27-14-20-30(21-15-27)41(31-22-16-28(17-23-31)39-43-34(5,6)35(7,8)44-39)32-24-18-29(19-25-32)40-45-36(9,10)37(11,12)46-40;1-7-12-13-26(8-2)24-28-16-19-34(41-28)35-23-22-33(43-35)30-18-17-29(36-37(30)39-44-38-36)32-21-20-31(42-32)27(9-3)15-14-25(6)40(10-4)11-5;19-16-8-7-13(24-16)11-4-3-10(17-18(11)21-25-20-17)12-5-6-15(23-12)14-2-1-9-22-14;1-4-6-7-8(3)5-2;2*1-3-4-2;6*1-2;;;;;;;;/h14-26H,1-13H3;9,14-23,26H,3,7-8,10-13,24H2,1-2,4-6H3;1-9H;8H,4-7H2,1-3H3;2*3-4H,1-2H2;4*1-2H3;2*1-2H2;4*1H4;4*1H2/b;25-14+,27-15+
• InChIKey: APUKCWDGLDHXGV-AQBGVGACSA-N
• XLogP: 41.77
• TPSA: 104.19 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.06
LogP ≤ 5	41.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane?

The IUPAC name of 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane (CID 157191930) is 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane is Brc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)c3nsnc23)s1.C.C.C.C.C=C.C=C.C=C/C(=C\C=C(/C)N(CC)CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(CC(CC)CCCC)s4)s3)c3nsnc23)s1.C=CC=C.C=CC=C.CB(OC(C)(C)C(C)C)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.CC.CC.CC.CC.CCCCC(C)CC.S.S.S.S.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane?

The InChIKey is APUKCWDGLDHXGV-AQBGVGACSA-N. The full InChI is InChI=1S/C37H52B3NO5.C37H43N3S4.C18H9BrN2S4.C8H18.2C4H6.4C2H6.2C2H4.4CH4.4H2S/c1-26(2)33(3,4)42-38(13)27-14-20-30(21-15-27)41(31-22-16-28(17-23-31)39-43-34(5,6)35(7,8)44-39)32-24-18-29(19-25-32)40-45-36(9,10)37(11,12)46-40;1-7-12-13-26(8-2)24-28-16-19-34(41-28)35-23-22-33(43-35)30-18-17-29(36-37(30)39-44-38-36)32-21-20-31(42-32)27(9-3)15-14-25(6)40(10-4)11-5;19-16-8-7-13(24-16)11-4-3-10(17-18(11)21-25-20-17)12-5-6-15(23-12)14-2-1-9-22-14;1-4-6-7-8(3)5-2;2*1-3-4-2;6*1-2;;;;;;;;/h14-26H,1-13H3;9,14-23,26H,3,7-8,10-13,24H2,1-2,4-6H3;1-9H;8H,4-7H2,1-3H3;2*3-4H,1-2H2;4*1-2H3;2*1-2H2;4*1H4;4*1H2/b;25-14+,27-15+;;;;;;;;;;;;;;;;;;.

What are the key properties of 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane?

4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane has a molecular weight of 2342.06 g/mol, XLogP of 41.77, 33 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane is sourced from PubChem (CID 157191930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).