3-hexyl-5-phenyl-2-thiophen-2-ylthiophene

C20H22S2 — CID 132551010

IUPAC3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1cccs1
InChIInChI=1S/C20H22S2/c1-2-3-4-6-12-17-15-19(16-10-7-5-8-11-16)22-20(17)18-13-9-14-21-18/h5,7-11,13-15H,2-4,6,12H2,1H3
InChIKeyJOTDNCLUSMFKCA-UHFFFAOYSA-N
MW326.53 g/mol
LogP7.27
Rot. Bonds7

About 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene

3-hexyl-5-phenyl-2-thiophen-2-ylthiophene (PubChem CID 132551010) has the molecular formula C20H22S2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene.

Molecular Properties

Compound Name3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
PubChem CID132551010
Molecular FormulaC20H22S2
Molecular Weight326.53 g/mol
Exact Mass326.12
IUPAC Name3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1cccs1
InChIInChI=1S/C20H22S2/c1-2-3-4-6-12-17-15-19(16-10-7-5-8-11-16)22-20(17)18-13-9-14-21-18/h5,7-11,13-15H,2-4,6,12H2,1H3
InChIKeyJOTDNCLUSMFKCA-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
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
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 88975831
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
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
3-hexadecyl-2-phenylthiophene
CID 101022658
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole
CID 118900449

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene?
The IUPAC name of 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene (CID 132551010) is 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene.
What is the SMILES notation for 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene?
The canonical SMILES for 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene is CCCCCCc1cc(-c2ccccc2)sc1-c1cccs1.
What is the InChIKey of 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene?
The InChIKey is JOTDNCLUSMFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S2/c1-2-3-4-6-12-17-15-19(16-10-7-5-8-11-16)22-20(17)18-13-9-14-21-18/h5,7-11,13-15H,2-4,6,12H2,1H3.
What are the key properties of 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene?
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene has a molecular weight of 326.53 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-phenyl-2-thiophen-2-ylthiophene is sourced from PubChem (CID 132551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).