5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene

C20H28Br2S2 — CID 15185062

IUPAC5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC
InChIInChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(21)23-19(15)20-16(14-18(22)24-20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMMSTXAGVEKUBED-UHFFFAOYSA-N
MW492.39 g/mol
LogP9.25
Rot. Bonds11

About 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene

5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene (PubChem CID 15185062) has the molecular formula C20H28Br2S2 and a molecular weight of 492.39 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene
PubChem CID15185062
Molecular FormulaC20H28Br2S2
Molecular Weight492.39 g/mol
Exact Mass490.00
IUPAC Name5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC
InChIInChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(21)23-19(15)20-16(14-18(22)24-20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMMSTXAGVEKUBED-UHFFFAOYSA-N
XLogP9.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 59.25
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

5,5'-Dibromo-2,2'-bithiophene
CID 638908
2-bromo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene
CID 46850586
2-bromo-5-[5-[(E)-2-(4-tert-butylphenyl)ethenyl]thiophen-2-yl]thiophene
CID 46850588
2-[(E)-2-(4-bromophenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene
CID 46850754
2-[(E)-2-(4-bromophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53329956
2-bromo-5-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]thiophene
CID 53330121
2-bromo-5-[5-[(E)-2-(4-bromophenyl)ethenyl]thiophen-2-yl]thiophene
CID 53330122
2-bromo-5-[5-[(E)-2-(4-iodophenyl)ethenyl]thiophen-2-yl]thiophene
CID 53330123
2,5-Dibromo-3-decylthiophene
CID 4218617
5-Bromo-5'-hexyl-2,2'-bithiophene
CID 59752457
2-bromo-5-[5-[(E)-2-phenylethenyl]thiophen-2-yl]thiophene
CID 46850583
2-Bromo-5-phenylthiophene
CID 2776313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene?
The IUPAC name of 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene (CID 15185062) is 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene.
What is the SMILES notation for 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene?
The canonical SMILES for 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene is CCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC.
What is the InChIKey of 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene?
The InChIKey is MMSTXAGVEKUBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(21)23-19(15)20-16(14-18(22)24-20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene?
5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene has a molecular weight of 492.39 g/mol, XLogP of 9.25, 11 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-hexylthiophen-2-yl)-3-hexylthiophene is sourced from PubChem (CID 15185062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).