3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene

C28H40O2S3 — CID 101104618

IUPAC3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2cc(OCCCCC)cs2)sc1-c1cc(OCCCCC)cs1
InChIInChI=1S/C28H40O2S3/c1-4-7-10-11-14-22-17-26(25-18-23(20-31-25)29-15-12-8-5-2)33-28(22)27-19-24(21-32-27)30-16-13-9-6-3/h17-21H,4-16H2,1-3H3
InChIKeyJNCXGAARTFOQFK-UHFFFAOYSA-N
MW504.83 g/mol
LogP10.47
Rot. Bonds17

About 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene

3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene (PubChem CID 101104618) has the molecular formula C28H40O2S3 and a molecular weight of 504.83 g/mol. Its IUPAC name is 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
PubChem CID101104618
Molecular FormulaC28H40O2S3
Molecular Weight504.83 g/mol
Exact Mass504.22
IUPAC Name3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
SMILESCCCCCCc1cc(-c2cc(OCCCCC)cs2)sc1-c1cc(OCCCCC)cs1
InChIInChI=1S/C28H40O2S3/c1-4-7-10-11-14-22-17-26(25-18-23(20-31-25)29-15-12-8-5-2)33-28(22)27-19-24(21-32-27)30-16-13-9-6-3/h17-21H,4-16H2,1-3H3
InChIKeyJNCXGAARTFOQFK-UHFFFAOYSA-N
XLogP10.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
2-[2,5-dioctoxy-4-[3-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 102180034
2-[4-hexadecyl-5-[5-[5-[4-hexadecyl-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-5-[5-[3-hexadecyl-5-[5-[5-[3-hexadecyl-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene
CID 102263648
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene?
The IUPAC name of 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene (CID 101104618) is 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene.
What is the SMILES notation for 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene?
The canonical SMILES for 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene is CCCCCCc1cc(-c2cc(OCCCCC)cs2)sc1-c1cc(OCCCCC)cs1.
What is the InChIKey of 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene?
The InChIKey is JNCXGAARTFOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2S3/c1-4-7-10-11-14-22-17-26(25-18-23(20-31-25)29-15-12-8-5-2)33-28(22)27-19-24(21-32-27)30-16-13-9-6-3/h17-21H,4-16H2,1-3H3.
What are the key properties of 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene?
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene has a molecular weight of 504.83 g/mol, XLogP of 10.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene is sourced from PubChem (CID 101104618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).