5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene

C58H90O2S4 — CID 142735268

IUPAC5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(-c2cc3sccc3s2)c(OCC(CCCCCCCC)CCCCCCCCCC)cc1-c1cc2sccc2s1
InChIInChI=1S/C58H90O2S4/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-59-51-41-50(56-44-58-54(64-56)38-40-62-58)52(42-49(51)55-43-57-53(63-55)37-39-61-57)60-46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3
InChIKeyVALCRCJXUHGXAZ-UHFFFAOYSA-N
MW947.62 g/mol
LogP22.13
Rot. Bonds40

About 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene

5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene (PubChem CID 142735268) has the molecular formula C58H90O2S4 and a molecular weight of 947.62 g/mol. Its IUPAC name is 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
PubChem CID142735268
Molecular FormulaC58H90O2S4
Molecular Weight947.62 g/mol
Exact Mass946.58
IUPAC Name5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(-c2cc3sccc3s2)c(OCC(CCCCCCCC)CCCCCCCCCC)cc1-c1cc2sccc2s1
InChIInChI=1S/C58H90O2S4/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-59-51-41-50(56-44-58-54(64-56)38-40-62-58)52(42-49(51)55-43-57-53(63-55)37-39-61-57)60-46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3
InChIKeyVALCRCJXUHGXAZ-UHFFFAOYSA-N
XLogP22.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.62
LogP ≤ 522.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
3-(2-butyloctoxy)thiophene-2-carbaldehyde
CID 86706806
1-thieno[3,2-b]thiophen-5-ylundecan-1-amine
CID 115846032
1-thieno[3,2-b]thiophen-5-yloctan-1-ol
CID 115783186
1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione
CID 89495674
N-methyl-1-thieno[3,2-b]thiophen-5-ylnonan-1-amine
CID 115835455
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
1-(2-hexyldecoxy)-2-propylbenzene
CID 70821516
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene (CID 142735268) is 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene is CCCCCCCCCCC(CCCCCCCC)COc1cc(-c2cc3sccc3s2)c(OCC(CCCCCCCC)CCCCCCCCCC)cc1-c1cc2sccc2s1.
What is the InChIKey of 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene?
The InChIKey is VALCRCJXUHGXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90O2S4/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-59-51-41-50(56-44-58-54(64-56)38-40-62-58)52(42-49(51)55-43-57-53(63-55)37-39-61-57)60-46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3.
What are the key properties of 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene?
5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene has a molecular weight of 947.62 g/mol, XLogP of 22.13, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 142735268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).