5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione

C50H72O2S4 — CID 132933539

IUPAC5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCCCC(CCCC)Cc1csc(-c2sc(-c3cc(CC(CCCC)CCCCCC)cs3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-7-13-18-20-25-36(23-16-10-4)27-38-30-42(53-33-38)49-44-45(47(52)48-41(46(44)51)32-40(55-48)29-35(12-6)22-15-9-3)50(56-49)43-31-39(34-54-43)28-37(24-17-11-5)26-21-19-14-8-2/h30-37H,7-29H2,1-6H3
InChIKeyOTNWJAQCOWPWLC-UHFFFAOYSA-N
MW833.39 g/mol
LogP17.44
Rot. Bonds28

About 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione

5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (PubChem CID 132933539) has the molecular formula C50H72O2S4 and a molecular weight of 833.39 g/mol. Its IUPAC name is 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
PubChem CID132933539
Molecular FormulaC50H72O2S4
Molecular Weight833.39 g/mol
Exact Mass832.44
IUPAC Name5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCCCC(CCCC)Cc1csc(-c2sc(-c3cc(CC(CCCC)CCCCCC)cs3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-7-13-18-20-25-36(23-16-10-4)27-38-30-42(53-33-38)49-44-45(47(52)48-41(46(44)51)32-40(55-48)29-35(12-6)22-15-9-3)50(56-49)43-31-39(34-54-43)28-37(24-17-11-5)26-21-19-14-8-2/h30-37H,7-29H2,1-6H3
InChIKeyOTNWJAQCOWPWLC-UHFFFAOYSA-N
XLogP17.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.39
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933540
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
CID 164761326
4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
CID 130318359
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
CID 122222572
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 140839382
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 172554580
4-(2-butyltetradecyl)phenol
CID 70630098
4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
CID 129039916
5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 137481361

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The IUPAC name of 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (CID 132933539) is 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The canonical SMILES for 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is CCCCCCC(CCCC)Cc1csc(-c2sc(-c3cc(CC(CCCC)CCCCCC)cs3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)c1.
What is the InChIKey of 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The InChIKey is OTNWJAQCOWPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O2S4/c1-7-13-18-20-25-36(23-16-10-4)27-38-30-42(53-33-38)49-44-45(47(52)48-41(46(44)51)32-40(55-48)29-35(12-6)22-15-9-3)50(56-49)43-31-39(34-54-43)28-37(24-17-11-5)26-21-19-14-8-2/h30-37H,7-29H2,1-6H3.
What are the key properties of 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione has a molecular weight of 833.39 g/mol, XLogP of 17.44, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 132933539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).