4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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

C104H128B2Br2N6O4S6 — CID 161305913

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)CC3.CCCCCCCCC(CCCCCCCC)n1c2cc(C)cc3c2c2c(cc(-c4ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s4)cc21)CC3
InChIInChI=1S/C47H55N3S3.C43H67B2NO4.C14H6Br2N2S3/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,11-26H2,1-10H3;1-6H
InChIKeyVIFYBIHRSWDZAN-UHFFFAOYSA-N
MW1900.04 g/mol
LogP32.89
Rot. Bonds37

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 (PubChem CID 161305913) has the molecular formula C104H128B2Br2N6O4S6 and a molecular weight of 1900.04 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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
PubChem CID161305913
Molecular FormulaC104H128B2Br2N6O4S6
Molecular Weight1900.04 g/mol
Exact Mass1896.69
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)CC3.CCCCCCCCC(CCCCCCCC)n1c2cc(C)cc3c2c2c(cc(-c4ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s4)cc21)CC3
InChIInChI=1S/C47H55N3S3.C43H67B2NO4.C14H6Br2N2S3/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,11-26H2,1-10H3;1-6H
InChIKeyVIFYBIHRSWDZAN-UHFFFAOYSA-N
XLogP32.89
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.04
LogP ≤ 532.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 (CID 161305913) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)CC3.CCCCCCCCC(CCCCCCCC)n1c2cc(C)cc3c2c2c(cc(-c4ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s4)cc21)CC3.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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?
The InChIKey is VIFYBIHRSWDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N3S3.C43H67B2NO4.C14H6Br2N2S3/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,11-26H2,1-10H3;1-6H.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 has a molecular weight of 1900.04 g/mol, XLogP of 32.89, 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;15-heptadecan-9-yl-3,10-bis(4,4,5,5-tetramethyl-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;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 is sourced from PubChem (CID 161305913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).