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

C28H40S3 — CID 10576414

IUPAC2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)s1
InChIInChI=1S/C28H40S3/c1-3-5-7-9-11-13-15-23-19-21-29-27(23)25-17-18-26(31-25)28-24(20-22-30-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyKTCQQLXSHIGYTB-UHFFFAOYSA-N
MW472.83 g/mol
LogP11.01
Rot. Bonds16

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

2,5-bis(3-octylthiophen-2-yl)thiophene (PubChem CID 10576414) has the molecular formula C28H40S3 and a molecular weight of 472.83 g/mol. Its IUPAC name is 2,5-bis(3-octylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2,5-bis(3-octylthiophen-2-yl)thiophene
PubChem CID10576414
Molecular FormulaC28H40S3
Molecular Weight472.83 g/mol
Exact Mass472.23
IUPAC Name2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)s1
InChIInChI=1S/C28H40S3/c1-3-5-7-9-11-13-15-23-19-21-29-27(23)25-17-18-26(31-25)28-24(20-22-30-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyKTCQQLXSHIGYTB-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 511.01
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(3-octylthiophen-2-yl)thiophene?
The IUPAC name of 2,5-bis(3-octylthiophen-2-yl)thiophene (CID 10576414) is 2,5-bis(3-octylthiophen-2-yl)thiophene.
What is the SMILES notation for 2,5-bis(3-octylthiophen-2-yl)thiophene?
The canonical SMILES for 2,5-bis(3-octylthiophen-2-yl)thiophene is CCCCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCCCC)s1.
What is the InChIKey of 2,5-bis(3-octylthiophen-2-yl)thiophene?
The InChIKey is KTCQQLXSHIGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40S3/c1-3-5-7-9-11-13-15-23-19-21-29-27(23)25-17-18-26(31-25)28-24(20-22-30-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of 2,5-bis(3-octylthiophen-2-yl)thiophene?
2,5-bis(3-octylthiophen-2-yl)thiophene has a molecular weight of 472.83 g/mol, XLogP of 11.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-octylthiophen-2-yl)thiophene is sourced from PubChem (CID 10576414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).