3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene

C36H56S3 — CID 101041638

IUPAC3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2sccc2CCCCCCCC)s1
InChIInChI=1S/C36H56S3/c1-4-7-10-13-16-19-22-30-25-27-37-34(30)33-29-32(24-21-18-15-12-9-6-3)36(39-33)35-31(26-28-38-35)23-20-17-14-11-8-5-2/h25-29H,4-24H2,1-3H3
InChIKeyNQDAEUXNIMSBAL-UHFFFAOYSA-N
MW585.05 g/mol
LogP13.91
Rot. Bonds23

About 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene (PubChem CID 101041638) has the molecular formula C36H56S3 and a molecular weight of 585.05 g/mol. Its IUPAC name is 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
PubChem CID101041638
Molecular FormulaC36H56S3
Molecular Weight585.05 g/mol
Exact Mass584.35
IUPAC Name3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2sccc2CCCCCCCC)s1
InChIInChI=1S/C36H56S3/c1-4-7-10-13-16-19-22-30-25-27-37-34(30)33-29-32(24-21-18-15-12-9-6-3)36(39-33)35-31(26-28-38-35)23-20-17-14-11-8-5-2/h25-29H,4-24H2,1-3H3
InChIKeyNQDAEUXNIMSBAL-UHFFFAOYSA-N
XLogP13.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.05
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 59428860

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The IUPAC name of 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene (CID 101041638) is 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The canonical SMILES for 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene is CCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2sccc2CCCCCCCC)s1.
What is the InChIKey of 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The InChIKey is NQDAEUXNIMSBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56S3/c1-4-7-10-13-16-19-22-30-25-27-37-34(30)33-29-32(24-21-18-15-12-9-6-3)36(39-33)35-31(26-28-38-35)23-20-17-14-11-8-5-2/h25-29H,4-24H2,1-3H3.
What are the key properties of 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene has a molecular weight of 585.05 g/mol, XLogP of 13.91, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene is sourced from PubChem (CID 101041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).