3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene

C40H58S4 — CID 389751

IUPAC2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCCCCCCCC
InChIInChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-31-41-39(33)37-27-25-35(43-37)36-26-28-38(44-36)40-34(30-32-42-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
InChIKeyDZUNDTRLGXGTGU-UHFFFAOYSA-N
MW667.20 g/mol
LogP18.20
Rot. Bonds25

About 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene

3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene (PubChem CID 389751) has the molecular formula C40H58S4 and a molecular weight of 667.20 g/mol. Its IUPAC name is 2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene
PubChem CID389751
Molecular FormulaC40H58S4
Molecular Weight667.20 g/mol
Exact Mass666.34
IUPAC Name2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCCCCCCCC
InChIInChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-31-41-39(33)37-27-25-35(43-37)36-26-28-38(44-36)40-34(30-32-42-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
InChIKeyDZUNDTRLGXGTGU-UHFFFAOYSA-N
XLogP18.20
TPSA113.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms44
Complexity641

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.20
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene?
The IUPAC name of 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene (CID 389751) is 2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene?
The canonical SMILES for 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene is CCCCCCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCCCCCCCC.
What is the InChIKey of 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene?
The InChIKey is DZUNDTRLGXGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-31-41-39(33)37-27-25-35(43-37)36-26-28-38(44-36)40-34(30-32-42-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3.
What are the key properties of 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene?
3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene has a molecular weight of 667.20 g/mol, XLogP of 18.20, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene is sourced from PubChem (CID 389751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).