2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene

C20H28Br2S2 — CID 11953640

IUPAC2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene
SMILESCCCCCCc1cc(-c2cc(CCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(23-19(15)21)18-14-16(20(22)24-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMWUMRWQISLASDX-UHFFFAOYSA-N
MW492.39 g/mol
LogP9.25
Rot. Bonds11

About 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene

2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene (PubChem CID 11953640) has the molecular formula C20H28Br2S2 and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene.

Molecular Properties

Compound Name2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene
PubChem CID11953640
Molecular FormulaC20H28Br2S2
Molecular Weight492.39 g/mol
Exact Mass490.00
IUPAC Name2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene
SMILESCCCCCCc1cc(-c2cc(CCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(23-19(15)21)18-14-16(20(22)24-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMWUMRWQISLASDX-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene?
The IUPAC name of 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene (CID 11953640) is 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene.
What is the SMILES notation for 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene?
The canonical SMILES for 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene is CCCCCCc1cc(-c2cc(CCCCCC)c(Br)s2)sc1Br.
What is the InChIKey of 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene?
The InChIKey is MWUMRWQISLASDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(23-19(15)21)18-14-16(20(22)24-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene?
2-bromo-5-(5-bromo-4-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 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene is sourced from PubChem (CID 11953640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).