4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole

C26H29Br2FN2S3 — CID 141270386

IUPAC4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Br)sc1-c1cc(F)c(-c2sc(Br)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C26H29Br2FN2S3/c1-3-5-7-9-11-16-13-20(27)32-25(16)18-15-19(29)22(24-23(18)30-34-31-24)26-17(14-21(28)33-26)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyDTMHDECBFJUHSS-UHFFFAOYSA-N
MW644.54 g/mol
LogP11.06
Rot. Bonds12

About 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole

4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 141270386) has the molecular formula C26H29Br2FN2S3 and a molecular weight of 644.54 g/mol. Its IUPAC name is 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
PubChem CID141270386
Molecular FormulaC26H29Br2FN2S3
Molecular Weight644.54 g/mol
Exact Mass641.98
IUPAC Name4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Br)sc1-c1cc(F)c(-c2sc(Br)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C26H29Br2FN2S3/c1-3-5-7-9-11-16-13-20(27)32-25(16)18-15-19(29)22(24-23(18)30-34-31-24)26-17(14-21(28)33-26)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyDTMHDECBFJUHSS-UHFFFAOYSA-N
XLogP11.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.54
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
CID 102283731
7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene
CID 90084928
4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121545
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole (CID 141270386) is 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole is CCCCCCc1cc(Br)sc1-c1cc(F)c(-c2sc(Br)cc2CCCCCC)c2nsnc12.
What is the InChIKey of 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is DTMHDECBFJUHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2FN2S3/c1-3-5-7-9-11-16-13-20(27)32-25(16)18-15-19(29)22(24-23(18)30-34-31-24)26-17(14-21(28)33-26)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 644.54 g/mol, XLogP of 11.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 141270386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).