7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C35H43BrN2OS4 — CID 118028927

IUPAC7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(C)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(-c2ccc(CCCCCCCC)s2)s1
InChIInChI=1S/C35H43BrN2OS4/c1-4-6-8-10-12-14-16-25-17-18-26(40-25)27-19-20-29(41-27)32-34-33(37-43-38-34)31(28-21-22-30(36)42-28)24(3)35(32)39-23-15-13-11-9-7-5-2/h17-22H,4-16,23H2,1-3H3
InChIKeyMYERKURWNGJGCK-UHFFFAOYSA-N
MW715.91 g/mol
LogP13.59
Rot. Bonds18

About 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 118028927) has the molecular formula C35H43BrN2OS4 and a molecular weight of 715.91 g/mol. Its IUPAC name is 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID118028927
Molecular FormulaC35H43BrN2OS4
Molecular Weight715.91 g/mol
Exact Mass714.14
IUPAC Name7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(C)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(-c2ccc(CCCCCCCC)s2)s1
InChIInChI=1S/C35H43BrN2OS4/c1-4-6-8-10-12-14-16-25-17-18-26(40-25)27-19-20-29(41-27)32-34-33(37-43-38-34)31(28-21-22-30(36)42-28)24(3)35(32)39-23-15-13-11-9-7-5-2/h17-22H,4-16,23H2,1-3H3
InChIKeyMYERKURWNGJGCK-UHFFFAOYSA-N
XLogP13.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
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
7-bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048
7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 135208845
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 118028927) is 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCOc1c(C)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(-c2ccc(CCCCCCCC)s2)s1.
What is the InChIKey of 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is MYERKURWNGJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrN2OS4/c1-4-6-8-10-12-14-16-25-17-18-26(40-25)27-19-20-29(41-27)32-34-33(37-43-38-34)31(28-21-22-30(36)42-28)24(3)35(32)39-23-15-13-11-9-7-5-2/h17-22H,4-16,23H2,1-3H3.
What are the key properties of 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 715.91 g/mol, XLogP of 13.59, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118028927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).