dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate

C26H31BrO4S2 — CID 141342673

IUPACdihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(-c2cc3sccc3s2)c(C(=O)OCCCCCC)cc1Br
InChIInChI=1S/C26H31BrO4S2/c1-3-5-7-9-12-30-25(28)19-16-21(27)20(26(29)31-13-10-8-6-4-2)15-18(19)23-17-24-22(33-23)11-14-32-24/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyLAGXSLGAKSNZHB-UHFFFAOYSA-N
MW551.57 g/mol
LogP8.87
Rot. Bonds13

About dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate

dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate (PubChem CID 141342673) has the molecular formula C26H31BrO4S2 and a molecular weight of 551.57 g/mol. Its IUPAC name is dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate
PubChem CID141342673
Molecular FormulaC26H31BrO4S2
Molecular Weight551.57 g/mol
Exact Mass550.08
IUPAC Namedihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(-c2cc3sccc3s2)c(C(=O)OCCCCCC)cc1Br
InChIInChI=1S/C26H31BrO4S2/c1-3-5-7-9-12-30-25(28)19-16-21(27)20(26(29)31-13-10-8-6-4-2)15-18(19)23-17-24-22(33-23)11-14-32-24/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyLAGXSLGAKSNZHB-UHFFFAOYSA-N
XLogP8.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate?
The IUPAC name of dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate (CID 141342673) is dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate is CCCCCCOC(=O)c1cc(-c2cc3sccc3s2)c(C(=O)OCCCCCC)cc1Br.
What is the InChIKey of dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate?
The InChIKey is LAGXSLGAKSNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO4S2/c1-3-5-7-9-12-30-25(28)19-16-21(27)20(26(29)31-13-10-8-6-4-2)15-18(19)23-17-24-22(33-23)11-14-32-24/h11,14-17H,3-10,12-13H2,1-2H3.
What are the key properties of dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate?
dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate has a molecular weight of 551.57 g/mol, XLogP of 8.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 141342673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).