2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene

C48H82O2S2 — CID 18920442

IUPAC2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene
SMILESCCCCCCCCCCCCCCCCCCOCC(C#Cc1ccc(-c2cccs2)s1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-49-44-45(37-38-46-39-40-48(52-46)47-36-35-43-51-47)50-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40,43,45H,3-34,41-42,44H2,1-2H3
InChIKeyAIUQHRUKXHTJEF-UHFFFAOYSA-N
MW755.32 g/mol
LogP16.75
Rot. Bonds38

About 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene

2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene (PubChem CID 18920442) has the molecular formula C48H82O2S2 and a molecular weight of 755.32 g/mol. Its IUPAC name is 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene
PubChem CID18920442
Molecular FormulaC48H82O2S2
Molecular Weight755.32 g/mol
Exact Mass754.58
IUPAC Name2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene
SMILESCCCCCCCCCCCCCCCCCCOCC(C#Cc1ccc(-c2cccs2)s1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-49-44-45(37-38-46-39-40-48(52-46)47-36-35-43-51-47)50-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40,43,45H,3-34,41-42,44H2,1-2H3
InChIKeyAIUQHRUKXHTJEF-UHFFFAOYSA-N
XLogP16.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.32
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
CID 163006171
2-(hexoxymethyl)thiophene
CID 57182867
7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 102366938
2-(5-pentoxypentyl)thiophene
CID 91586139
5-thiophen-2-ylthiophene-2-carbonitrile
CID 2739839
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene
CID 90464303
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-octoxythiophene
CID 66725658

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene?
The IUPAC name of 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene (CID 18920442) is 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene.
What is the SMILES notation for 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene?
The canonical SMILES for 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene is CCCCCCCCCCCCCCCCCCOCC(C#Cc1ccc(-c2cccs2)s1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene?
The InChIKey is AIUQHRUKXHTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-49-44-45(37-38-46-39-40-48(52-46)47-36-35-43-51-47)50-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40,43,45H,3-34,41-42,44H2,1-2H3.
What are the key properties of 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene?
2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene has a molecular weight of 755.32 g/mol, XLogP of 16.75, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene is sourced from PubChem (CID 18920442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).