2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene

C28H34S4 — CID 18544830

IUPAC2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene
SMILESCCCCCCc1ccsc1-c1sc(CCCCCC)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C28H34S4/c1-3-5-7-9-13-21-17-20-31-27(21)28-26(23-16-12-19-30-23)25(22-15-11-18-29-22)24(32-28)14-10-8-6-4-2/h11-12,15-20H,3-10,13-14H2,1-2H3
InChIKeyLBGBOWWUSLKDKX-UHFFFAOYSA-N
MW498.85 g/mol
LogP11.18
Rot. Bonds13

About 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene

2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene (PubChem CID 18544830) has the molecular formula C28H34S4 and a molecular weight of 498.85 g/mol. Its IUPAC name is 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene
PubChem CID18544830
Molecular FormulaC28H34S4
Molecular Weight498.85 g/mol
Exact Mass498.15
IUPAC Name2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene
SMILESCCCCCCc1ccsc1-c1sc(CCCCCC)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C28H34S4/c1-3-5-7-9-13-21-17-20-31-27(21)28-26(23-16-12-19-30-23)25(22-15-11-18-29-22)24(32-28)14-10-8-6-4-2/h11-12,15-20H,3-10,13-14H2,1-2H3
InChIKeyLBGBOWWUSLKDKX-UHFFFAOYSA-N
XLogP11.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene?
The IUPAC name of 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene (CID 18544830) is 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene.
What is the SMILES notation for 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene?
The canonical SMILES for 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene is CCCCCCc1ccsc1-c1sc(CCCCCC)c(-c2cccs2)c1-c1cccs1.
What is the InChIKey of 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene?
The InChIKey is LBGBOWWUSLKDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34S4/c1-3-5-7-9-13-21-17-20-31-27(21)28-26(23-16-12-19-30-23)25(22-15-11-18-29-22)24(32-28)14-10-8-6-4-2/h11-12,15-20H,3-10,13-14H2,1-2H3.
What are the key properties of 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene?
2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene has a molecular weight of 498.85 g/mol, XLogP of 11.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-(3-hexylthiophen-2-yl)-3,4-dithiophen-2-ylthiophene is sourced from PubChem (CID 18544830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).