4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane

C68H79B2BrN6O4S8 — CID 157367636

IUPAC4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)s2)OC1(C)C.CCCCCCc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)cs5)c5nsnc45)s3)c3nsnc23)c1.CCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1
InChIInChI=1S/C36H36N4S5.C16H26B2O4S.C16H17BrN2S2/c1-3-5-7-9-11-23-19-31(41-21-23)27-15-13-25(33-35(27)39-44-37-33)29-17-18-30(43-29)26-14-16-28(36-34(26)38-45-40-36)32-20-24(22-42-32)12-10-8-6-4-2;1-13(2)14(3,4)20-17(19-13)11-9-10-12(23-11)18-21-15(5,6)16(7,8)22-18;1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h13-22H,3-12H2,1-2H3;9-10H,1-8H3;7-10H,2-6H2,1H3
InChIKeyBJJLNRQWVBNNBV-UHFFFAOYSA-N
MW1402.48 g/mol
LogP21.45
Rot. Bonds22

About 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane

4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157367636) has the molecular formula C68H79B2BrN6O4S8 and a molecular weight of 1402.48 g/mol. Its IUPAC name is 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
PubChem CID157367636
Molecular FormulaC68H79B2BrN6O4S8
Molecular Weight1402.48 g/mol
Exact Mass1400.33
IUPAC Name4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)s2)OC1(C)C.CCCCCCc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)cs5)c5nsnc45)s3)c3nsnc23)c1.CCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1
InChIInChI=1S/C36H36N4S5.C16H26B2O4S.C16H17BrN2S2/c1-3-5-7-9-11-23-19-31(41-21-23)27-15-13-25(33-35(27)39-44-37-33)29-17-18-30(43-29)26-14-16-28(36-34(26)38-45-40-36)32-20-24(22-42-32)12-10-8-6-4-2;1-13(2)14(3,4)20-17(19-13)11-9-10-12(23-11)18-21-15(5,6)16(7,8)22-18;1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h13-22H,3-12H2,1-2H3;9-10H,1-8H3;7-10H,2-6H2,1H3
InChIKeyBJJLNRQWVBNNBV-UHFFFAOYSA-N
XLogP21.45
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.48
LogP ≤ 521.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

7,7'-(4,4'-Dihexyl-2,2'-bithiophene-5,5'-diyl)bis(4-bromobenzo[c][1,2,5]thiadiazole)
CID 129824877
7-[5-[5-Bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 90142390
4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 123413658
CID 157183261
CID 157183261
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
4,7-Bis(3-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;oxolane;tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane;tributyl-(3-methylthiophen-2-yl)stannane
CID 157287873
4,7-Bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole
CID 157289513
CID 157352890
CID 157352890
4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;5-bromo-2-(5-bromo-3-methylthiophen-2-yl)-3-tetradecylsulfanylthiophene;4-[5-(3,5-dimethylthiophen-2-yl)-4-tetradecylsulfanylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 157518293
2-[4-[3,5-Bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(5-bromothiophen-2-yl)-7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 157659705
4-[7,7-Bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 157703332
CID 157727883
CID 157727883

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane (CID 157367636) is 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)s2)OC1(C)C.CCCCCCc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cc(CCCCCC)cs5)c5nsnc45)s3)c3nsnc23)c1.CCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1.
What is the InChIKey of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is BJJLNRQWVBNNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4S5.C16H26B2O4S.C16H17BrN2S2/c1-3-5-7-9-11-23-19-31(41-21-23)27-15-13-25(33-35(27)39-44-37-33)29-17-18-30(43-29)26-14-16-28(36-34(26)38-45-40-36)32-20-24(22-42-32)12-10-8-6-4-2;1-13(2)14(3,4)20-17(19-13)11-9-10-12(23-11)18-21-15(5,6)16(7,8)22-18;1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h13-22H,3-12H2,1-2H3;9-10H,1-8H3;7-10H,2-6H2,1H3.
What are the key properties of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1402.48 g/mol, XLogP of 21.45, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4-(4-hexylthiophen-2-yl)-7-[5-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157367636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).