5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene

C24H36Br2S2 — CID 86180196

IUPAC5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
SMILESCCCCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCCCC
InChIInChI=1S/C24H36Br2S2/c1-3-5-7-9-11-13-15-19-17-21(25)27-23(19)24-20(18-22(26)28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyAWESMKRVYLZLSO-UHFFFAOYSA-N
MW548.49 g/mol
LogP10.81
Rot. Bonds15

About 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene (PubChem CID 86180196) has the molecular formula C24H36Br2S2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
PubChem CID86180196
Molecular FormulaC24H36Br2S2
Molecular Weight548.49 g/mol
Exact Mass546.06
IUPAC Name5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
SMILESCCCCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCCCC
InChIInChI=1S/C24H36Br2S2/c1-3-5-7-9-11-13-15-19-17-21(25)27-23(19)24-20(18-22(26)28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyAWESMKRVYLZLSO-UHFFFAOYSA-N
XLogP10.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076
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
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
CID 102230432
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
CID 59288522
2,7-dibromo-4,5-dioctyl-1-benzothiophene
CID 141421142

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene?
The IUPAC name of 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene (CID 86180196) is 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene.
What is the SMILES notation for 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene?
The canonical SMILES for 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene is CCCCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCCCC.
What is the InChIKey of 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene?
The InChIKey is AWESMKRVYLZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Br2S2/c1-3-5-7-9-11-13-15-19-17-21(25)27-23(19)24-20(18-22(26)28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene?
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene has a molecular weight of 548.49 g/mol, XLogP of 10.81, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene is sourced from PubChem (CID 86180196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).