3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene

C34H42O2S2 — CID 102478784

IUPAC3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
SMILESCCCCCCCCOc1cc(C#Cc2ccsc2)c(OCCCCCCCC)cc1C#Cc1ccsc1
InChIInChI=1S/C34H42O2S2/c1-3-5-7-9-11-13-21-35-33-25-32(18-16-30-20-24-38-28-30)34(36-22-14-12-10-8-6-4-2)26-31(33)17-15-29-19-23-37-27-29/h19-20,23-28H,3-14,21-22H2,1-2H3
InChIKeyQRBLPUAFUMCKHA-UHFFFAOYSA-N
MW546.84 g/mol
LogP10.09
Rot. Bonds16

About 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene

3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene (PubChem CID 102478784) has the molecular formula C34H42O2S2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
PubChem CID102478784
Molecular FormulaC34H42O2S2
Molecular Weight546.84 g/mol
Exact Mass546.26
IUPAC Name3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
SMILESCCCCCCCCOc1cc(C#Cc2ccsc2)c(OCCCCCCCC)cc1C#Cc1ccsc1
InChIInChI=1S/C34H42O2S2/c1-3-5-7-9-11-13-21-35-33-25-32(18-16-30-20-24-38-28-30)34(36-22-14-12-10-8-6-4-2)26-31(33)17-15-29-19-23-37-27-29/h19-20,23-28H,3-14,21-22H2,1-2H3
InChIKeyQRBLPUAFUMCKHA-UHFFFAOYSA-N
XLogP10.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.09
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'}

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Related Compounds

4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene?
The IUPAC name of 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene (CID 102478784) is 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene is CCCCCCCCOc1cc(C#Cc2ccsc2)c(OCCCCCCCC)cc1C#Cc1ccsc1.
What is the InChIKey of 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene?
The InChIKey is QRBLPUAFUMCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O2S2/c1-3-5-7-9-11-13-21-35-33-25-32(18-16-30-20-24-38-28-30)34(36-22-14-12-10-8-6-4-2)26-31(33)17-15-29-19-23-37-27-29/h19-20,23-28H,3-14,21-22H2,1-2H3.
What are the key properties of 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene?
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene has a molecular weight of 546.84 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 102478784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).