4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane

C106H135B2Br2N6O4S6+ — CID 160643186

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane (PubChem CID 160643186) has the molecular formula C106H135B2Br2N6O4S6+ and a molecular weight of 1931.12 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane.

Molecular Properties

• Compound Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane
• PubChem CID: 160643186
• Molecular Formula: C106H135B2Br2N6O4S6+
• Molecular Weight: 1931.12 g/mol
• Exact Mass: 1927.74
• IUPAC Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane
• SMILES: Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.C.C.CCCCCCCCC(CCCCCCCC)n1c2cc(C)cc3c2c2c(cc(-c4ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s4)cc21)CC3.[CH2+]C1(C)OB(c2cc3c4c5c(cc(B6OC(C)(C)C(C)(C)O6)cc5n(C(CCCCCCCC)CCCCCCCC)c4c2)CC3)OC1(C)C
• InChI: InChI=1S/C47H55N3S3.C43H66B2NO4.C14H6Br2N2S3.2CH4/c1-5-7-9-11-13-15-17-36(18-16-14-12-10-8-6-2)50-39-28-31(3)27-33-20-21-34-29-35(30-40(50)45(34)44(33)39)41-25-26-43(52-41)38-23-22-37(42-24-19-32(4)51-42)46-47(38)49-53-48-46;1-11-13-15-17-19-21-23-35(24-22-20-18-16-14-12-2)46-36-29-33(44-47-40(3,4)41(5,6)48-44)27-31-25-26-32-28-34(30-37(46)39(32)38(31)36)45-49-42(7,8)43(9,10)50-45;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14;;/h19,22-30,36H,5-18,20-21H2,1-4H3;27-30,35H,3,11-26H2,1-2,4-10H3;1-6H;2*1H4/q;+1
• InChIKey: RJLJBMUNJQNTNZ-UHFFFAOYSA-N
• XLogP: 33.97
• TPSA: 98.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.12
LogP ≤ 5	33.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane?

The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane (CID 160643186) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane.

What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane?

The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.C.C.CCCCCCCCC(CCCCCCCC)n1c2cc(C)cc3c2c2c(cc(-c4ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s4)cc21)CC3.[CH2+]C1(C)OB(c2cc3c4c5c(cc(B6OC(C)(C)C(C)(C)O6)cc5n(C(CCCCCCCC)CCCCCCCC)c4c2)CC3)OC1(C)C.

What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane?

The InChIKey is RJLJBMUNJQNTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N3S3.C43H66B2NO4.C14H6Br2N2S3.2CH4/c1-5-7-9-11-13-15-17-36(18-16-14-12-10-8-6-2)50-39-28-31(3)27-33-20-21-34-29-35(30-40(50)45(34)44(33)39)41-25-26-43(52-41)38-23-22-37(42-24-19-32(4)51-42)46-47(38)49-53-48-46;1-11-13-15-17-19-21-23-35(24-22-20-18-16-14-12-2)46-36-29-33(44-47-40(3,4)41(5,6)48-44)27-31-25-26-32-28-34(30-37(46)39(32)38(31)36)45-49-42(7,8)43(9,10)50-45;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14;;/h19,22-30,36H,5-18,20-21H2,1-4H3;27-30,35H,3,11-26H2,1-2,4-10H3;1-6H;2*1H4/q;+1;;;.

What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane?

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane has a molecular weight of 1931.12 g/mol, XLogP of 33.97, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(15-heptadecan-9-yl-10-methyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene;methane is sourced from PubChem (CID 160643186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).