2,5-bis(5-hexylthiophen-2-yl)thiophene

C24H32S3 — CID 631386

IUPAC2,5-bis(5-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)s3)s2)s1
InChIInChI=1S/C24H32S3/c1-3-5-7-9-11-19-13-15-21(25-19)23-17-18-24(27-23)22-16-14-20(26-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyFQKINULSLUQGRX-UHFFFAOYSA-N
MW416.72 g/mol
LogP9.45
Rot. Bonds12

About 2,5-bis(5-hexylthiophen-2-yl)thiophene

2,5-bis(5-hexylthiophen-2-yl)thiophene (PubChem CID 631386) has the molecular formula C24H32S3 and a molecular weight of 416.72 g/mol. Its IUPAC name is 2,5-bis(5-hexylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2,5-bis(5-hexylthiophen-2-yl)thiophene
PubChem CID631386
Molecular FormulaC24H32S3
Molecular Weight416.72 g/mol
Exact Mass416.17
IUPAC Name2,5-bis(5-hexylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)s3)s2)s1
InChIInChI=1S/C24H32S3/c1-3-5-7-9-11-19-13-15-21(25-19)23-17-18-24(27-23)22-16-14-20(26-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyFQKINULSLUQGRX-UHFFFAOYSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 59.45
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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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-hexylthiophen-2-yl)thiophene?
The IUPAC name of 2,5-bis(5-hexylthiophen-2-yl)thiophene (CID 631386) is 2,5-bis(5-hexylthiophen-2-yl)thiophene.
What is the SMILES notation for 2,5-bis(5-hexylthiophen-2-yl)thiophene?
The canonical SMILES for 2,5-bis(5-hexylthiophen-2-yl)thiophene is CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)s3)s2)s1.
What is the InChIKey of 2,5-bis(5-hexylthiophen-2-yl)thiophene?
The InChIKey is FQKINULSLUQGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32S3/c1-3-5-7-9-11-19-13-15-21(25-19)23-17-18-24(27-23)22-16-14-20(26-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(5-hexylthiophen-2-yl)thiophene?
2,5-bis(5-hexylthiophen-2-yl)thiophene has a molecular weight of 416.72 g/mol, XLogP of 9.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 631386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).