4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole

C56H74Br2N4O4S5 — CID 122387489

IUPAC4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3c(OCCCCCCCC)c(OCCCCCCCC)c(-c4ccc(Br)s4)c4nsnc34)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C56H74Br2N4O4S5/c1-5-9-13-17-21-25-35-63-53-45(49-51(61-70-59-49)47(41-31-33-43(57)68-41)55(53)65-37-27-23-19-15-11-7-3)39-29-30-40(67-39)46-50-52(62-71-60-50)48(42-32-34-44(58)69-42)56(66-38-28-24-20-16-12-8-4)54(46)64-36-26-22-18-14-10-6-2/h29-34H,5-28,35-38H2,1-4H3
InChIKeyAJOKEIZKTUSDBN-UHFFFAOYSA-N
MW1187.37 g/mol
LogP21.03
Rot. Bonds36

About 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole

4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 122387489) has the molecular formula C56H74Br2N4O4S5 and a molecular weight of 1187.37 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
PubChem CID122387489
Molecular FormulaC56H74Br2N4O4S5
Molecular Weight1187.37 g/mol
Exact Mass1184.27
IUPAC Name4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3c(OCCCCCCCC)c(OCCCCCCCC)c(-c4ccc(Br)s4)c4nsnc34)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C56H74Br2N4O4S5/c1-5-9-13-17-21-25-35-63-53-45(49-51(61-70-59-49)47(41-31-33-43(57)68-41)55(53)65-37-27-23-19-15-11-7-3)39-29-30-40(67-39)46-50-52(62-71-60-50)48(42-32-34-44(58)69-42)56(66-38-28-24-20-16-12-8-4)54(46)64-36-26-22-18-14-10-6-2/h29-34H,5-28,35-38H2,1-4H3
InChIKeyAJOKEIZKTUSDBN-UHFFFAOYSA-N
XLogP21.03
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.37
LogP ≤ 521.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole with MolForge

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Related Compounds

7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole
CID 142727103
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
CID 132938996
4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028929
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole
CID 170253364
2-bromo-5-dodecoxythiophene
CID 151403280
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 122387489) is 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3c(OCCCCCCCC)c(OCCCCCCCC)c(-c4ccc(Br)s4)c4nsnc34)s2)c2nsnc2c1-c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The InChIKey is AJOKEIZKTUSDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74Br2N4O4S5/c1-5-9-13-17-21-25-35-63-53-45(49-51(61-70-59-49)47(41-31-33-43(57)68-41)55(53)65-37-27-23-19-15-11-7-3)39-29-30-40(67-39)46-50-52(62-71-60-50)48(42-32-34-44(58)69-42)56(66-38-28-24-20-16-12-8-4)54(46)64-36-26-22-18-14-10-6-2/h29-34H,5-28,35-38H2,1-4H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 1187.37 g/mol, XLogP of 21.03, 36 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 122387489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).