2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene

C38H34S2 — CID 102479454

IUPAC2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene
SMILESCCCCc1ccc(C#Cc2sccc2-c2ccc(-c3ccsc3C#Cc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H34S2/c1-3-5-7-29-9-13-31(14-10-29)17-23-37-35(25-27-39-37)33-19-21-34(22-20-33)36-26-28-40-38(36)24-18-32-15-11-30(12-16-32)8-6-4-2/h9-16,19-22,25-28H,3-8H2,1-2H3
InChIKeyUAAVRUBGTRUQBP-UHFFFAOYSA-N
MW554.82 g/mol
LogP10.63
Rot. Bonds8

About 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene

2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene (PubChem CID 102479454) has the molecular formula C38H34S2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene
PubChem CID102479454
Molecular FormulaC38H34S2
Molecular Weight554.82 g/mol
Exact Mass554.21
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene
SMILESCCCCc1ccc(C#Cc2sccc2-c2ccc(-c3ccsc3C#Cc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H34S2/c1-3-5-7-29-9-13-31(14-10-29)17-23-37-35(25-27-39-37)33-19-21-34(22-20-33)36-26-28-40-38(36)24-18-32-15-11-30(12-16-32)8-6-4-2/h9-16,19-22,25-28H,3-8H2,1-2H3
InChIKeyUAAVRUBGTRUQBP-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene 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

1-butyl-4-but-1-ynylbenzene
CID 173385360
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene (CID 102479454) is 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene is CCCCc1ccc(C#Cc2sccc2-c2ccc(-c3ccsc3C#Cc3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene?
The InChIKey is UAAVRUBGTRUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34S2/c1-3-5-7-29-9-13-31(14-10-29)17-23-37-35(25-27-39-37)33-19-21-34(22-20-33)36-26-28-40-38(36)24-18-32-15-11-30(12-16-32)8-6-4-2/h9-16,19-22,25-28H,3-8H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene?
2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene has a molecular weight of 554.82 g/mol, XLogP of 10.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene is sourced from PubChem (CID 102479454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).