4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C216H138Br6N12S12 — CID 161251735

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.Brc1ccc(-c2ccc(Br)c3nsnc23)s1.Brc1ccc(Br)c2nsnc12.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)s5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C66H44N2S3.C62H42N2S2.C58H40N2S.C14H6Br2N2S3.C10H4Br2N2S2.C6H2Br2N2S/c1-7-19-47(20-8-1)61(48-21-9-2-10-22-48)63(51-27-15-5-16-28-51)53-35-31-45(32-36-53)57-41-43-59(69-57)55-39-40-56(66-65(55)67-71-68-66)60-44-42-58(70-60)46-33-37-54(38-34-46)64(52-29-17-6-18-30-52)62(49-23-11-3-12-24-49)50-25-13-4-14-26-50;1-7-19-45(20-8-1)57(46-21-9-2-10-22-46)59(49-27-15-5-16-28-49)51-35-31-43(32-36-51)53-39-40-54(62-61(53)63-66-64-62)56-42-41-55(65-56)44-33-37-52(38-34-44)60(50-29-17-6-18-30-50)58(47-23-11-3-12-24-47)48-25-13-4-14-26-48;1-7-19-43(20-8-1)53(44-21-9-2-10-22-44)55(47-27-15-5-16-28-47)49-35-31-41(32-36-49)51-39-40-52(58-57(51)59-61-60-58)42-33-37-50(38-34-42)56(48-29-17-6-18-30-48)54(45-23-11-3-12-24-45)46-25-13-4-14-26-46;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;11-6-2-1-5(7-3-4-8(12)15-7)9-10(6)14-16-13-9;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-44H;1-42H;1-40H;1-6H;1-4H;1-2H
InChIKeyVBJAXLSCFOCOBS-UHFFFAOYSA-N
MW3765.79 g/mol
LogP65.14
Rot. Bonds36

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 161251735) has the molecular formula C216H138Br6N12S12 and a molecular weight of 3765.79 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID161251735
Molecular FormulaC216H138Br6N12S12
Molecular Weight3765.79 g/mol
Exact Mass3756.29
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.Brc1ccc(-c2ccc(Br)c3nsnc23)s1.Brc1ccc(Br)c2nsnc12.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)s5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C66H44N2S3.C62H42N2S2.C58H40N2S.C14H6Br2N2S3.C10H4Br2N2S2.C6H2Br2N2S/c1-7-19-47(20-8-1)61(48-21-9-2-10-22-48)63(51-27-15-5-16-28-51)53-35-31-45(32-36-53)57-41-43-59(69-57)55-39-40-56(66-65(55)67-71-68-66)60-44-42-58(70-60)46-33-37-54(38-34-46)64(52-29-17-6-18-30-52)62(49-23-11-3-12-24-49)50-25-13-4-14-26-50;1-7-19-45(20-8-1)57(46-21-9-2-10-22-46)59(49-27-15-5-16-28-49)51-35-31-43(32-36-51)53-39-40-54(62-61(53)63-66-64-62)56-42-41-55(65-56)44-33-37-52(38-34-44)60(50-29-17-6-18-30-50)58(47-23-11-3-12-24-47)48-25-13-4-14-26-48;1-7-19-43(20-8-1)53(44-21-9-2-10-22-44)55(47-27-15-5-16-28-47)49-35-31-41(32-36-49)51-39-40-52(58-57(51)59-61-60-58)42-33-37-50(38-34-42)56(48-29-17-6-18-30-48)54(45-23-11-3-12-24-45)46-25-13-4-14-26-46;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;11-6-2-1-5(7-3-4-8(12)15-7)9-10(6)14-16-13-9;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-44H;1-42H;1-40H;1-6H;1-4H;1-2H
InChIKeyVBJAXLSCFOCOBS-UHFFFAOYSA-N
XLogP65.14
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003765.79
LogP ≤ 565.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
N,N-diphenyl-4-[1-[4-(N-phenylanilino)phenyl]-2,2-bis[5-[7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]aniline
CID 132937114
4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 122210026
4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
CID 142391258
2-bromo-5-[5-[5-(4-phenylphenyl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 86000641
2-bromo-5-[5-[4-[4-(4-phenylphenyl)phenyl]phenyl]thiophen-2-yl]thiophene
CID 139982056
4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
CID 170540541
4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 135141003
trimethyl-[4-[5-[4-[5-(4-trimethylsilyloxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenoxy]silane
CID 123385458
4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 170274895
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
CID 101415080

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 161251735) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.Brc1ccc(-c2ccc(Br)c3nsnc23)s1.Brc1ccc(Br)c2nsnc12.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)s5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)c5nsnc45)s3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is VBJAXLSCFOCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2S3.C62H42N2S2.C58H40N2S.C14H6Br2N2S3.C10H4Br2N2S2.C6H2Br2N2S/c1-7-19-47(20-8-1)61(48-21-9-2-10-22-48)63(51-27-15-5-16-28-51)53-35-31-45(32-36-53)57-41-43-59(69-57)55-39-40-56(66-65(55)67-71-68-66)60-44-42-58(70-60)46-33-37-54(38-34-46)64(52-29-17-6-18-30-52)62(49-23-11-3-12-24-49)50-25-13-4-14-26-50;1-7-19-45(20-8-1)57(46-21-9-2-10-22-46)59(49-27-15-5-16-28-49)51-35-31-43(32-36-51)53-39-40-54(62-61(53)63-66-64-62)56-42-41-55(65-56)44-33-37-52(38-34-44)60(50-29-17-6-18-30-50)58(47-23-11-3-12-24-47)48-25-13-4-14-26-48;1-7-19-43(20-8-1)53(44-21-9-2-10-22-44)55(47-27-15-5-16-28-47)49-35-31-41(32-36-49)51-39-40-52(58-57(51)59-61-60-58)42-33-37-50(38-34-42)56(48-29-17-6-18-30-48)54(45-23-11-3-12-24-45)46-25-13-4-14-26-46;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;11-6-2-1-5(7-3-4-8(12)15-7)9-10(6)14-16-13-9;7-3-1-2-4(8)6-5(3)9-11-10-6/h1-44H;1-42H;1-40H;1-6H;1-4H;1-2H.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 3765.79 g/mol, XLogP of 65.14, 36 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 161251735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).