2,5-bis(5-hexylthiophen-2-yl)terephthalic acid

C28H34O4S2 — CID 67094583

IUPAC2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
SMILESCCCCCCc1ccc(-c2cc(C(=O)O)c(-c3ccc(CCCCCC)s3)cc2C(=O)O)s1
InChIInChI=1S/C28H34O4S2/c1-3-5-7-9-11-19-13-15-25(33-19)21-17-24(28(31)32)22(18-23(21)27(29)30)26-16-14-20(34-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUENVQAIUHJVFGI-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.79
Rot. Bonds14

About 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid

2,5-bis(5-hexylthiophen-2-yl)terephthalic acid (PubChem CID 67094583) has the molecular formula C28H34O4S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid.

Molecular Properties

Compound Name2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
PubChem CID67094583
Molecular FormulaC28H34O4S2
Molecular Weight498.71 g/mol
Exact Mass498.19
IUPAC Name2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
SMILESCCCCCCc1ccc(-c2cc(C(=O)O)c(-c3ccc(CCCCCC)s3)cc2C(=O)O)s1
InChIInChI=1S/C28H34O4S2/c1-3-5-7-9-11-19-13-15-25(33-19)21-17-24(28(31)32)22(18-23(21)27(29)30)26-16-14-20(34-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUENVQAIUHJVFGI-UHFFFAOYSA-N
XLogP8.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2,5-diheptylthiophene
CID 607114
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione
CID 171984184
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58825513
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
CID 102189823

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid?
The IUPAC name of 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid (CID 67094583) is 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid.
What is the SMILES notation for 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid?
The canonical SMILES for 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid is CCCCCCc1ccc(-c2cc(C(=O)O)c(-c3ccc(CCCCCC)s3)cc2C(=O)O)s1.
What is the InChIKey of 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid?
The InChIKey is UENVQAIUHJVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S2/c1-3-5-7-9-11-19-13-15-25(33-19)21-17-24(28(31)32)22(18-23(21)27(29)30)26-16-14-20(34-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid?
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid has a molecular weight of 498.71 g/mol, XLogP of 8.79, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-hexylthiophen-2-yl)terephthalic acid is sourced from PubChem (CID 67094583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).