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

C56H78S6 — CID 59188449

IUPAC2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
SMILESCCCCCCCCc1c(-c2cccs2)sc(-c2ccc(-c3ccc(-c4sc(-c5cccs5)c(CCCCCCCC)c4CCCCCCCC)s3)s2)c1CCCCCCCC
InChIInChI=1S/C56H78S6/c1-5-9-13-17-21-25-31-43-45(33-27-23-19-15-11-7-3)55(61-53(43)49-35-29-41-57-49)51-39-37-47(59-51)48-38-40-52(60-48)56-46(34-28-24-20-16-12-8-4)44(32-26-22-18-14-10-6-2)54(62-56)50-36-30-42-58-50/h29-30,35-42H,5-28,31-34H2,1-4H3
InChIKeyMTGFJBYCODSPCP-UHFFFAOYSA-N
MW943.64 g/mol
LogP22.00
Rot. Bonds33

About 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

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 (PubChem CID 59188449) has the molecular formula C56H78S6 and a molecular weight of 943.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
PubChem CID59188449
Molecular FormulaC56H78S6
Molecular Weight943.64 g/mol
Exact Mass942.44
IUPAC Name2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
SMILESCCCCCCCCc1c(-c2cccs2)sc(-c2ccc(-c3ccc(-c4sc(-c5cccs5)c(CCCCCCCC)c4CCCCCCCC)s3)s2)c1CCCCCCCC
InChIInChI=1S/C56H78S6/c1-5-9-13-17-21-25-31-43-45(33-27-23-19-15-11-7-3)55(61-53(43)49-35-29-41-57-49)51-39-37-47(59-51)48-38-40-52(60-48)56-46(34-28-24-20-16-12-8-4)44(32-26-22-18-14-10-6-2)54(62-56)50-36-30-42-58-50/h29-30,35-42H,5-28,31-34H2,1-4H3
InChIKeyMTGFJBYCODSPCP-UHFFFAOYSA-N
XLogP22.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.64
LogP ≤ 522.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
CID 59467686
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
CID 158053799
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 90313177
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1c(-c2cccs2)sc(-c2ccc(-c3ccc(-c4sc(-c5cccs5)c(CCCCCCCC)c4CCCCCCCC)s3)s2)c1CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is MTGFJBYCODSPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78S6/c1-5-9-13-17-21-25-31-43-45(33-27-23-19-15-11-7-3)55(61-53(43)49-35-29-41-57-49)51-39-37-47(59-51)48-38-40-52(60-48)56-46(34-28-24-20-16-12-8-4)44(32-26-22-18-14-10-6-2)54(62-56)50-36-30-42-58-50/h29-30,35-42H,5-28,31-34H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 943.64 g/mol, XLogP of 22.00, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59188449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).