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

C50H70Br2O2S4 — CID 133083243

IUPAC1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(Br)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1Br
InChIInChI=1S/C50H70Br2O2S4/c1-9-17-21-31(13-5)25-35-29-39(56-49(35)51)47-43-44(48(58-47)40-30-36(50(52)57-40)26-32(14-6)22-18-10-2)46(54)42-38(28-34(16-8)24-20-12-4)55-37(41(42)45(43)53)27-33(15-7)23-19-11-3/h29-34H,9-28H2,1-8H3
InChIKeyLSIWBHNJIUBWQJ-UHFFFAOYSA-N
MW991.18 g/mol
LogP18.60
Rot. Bonds26

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

1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 133083243) has the molecular formula C50H70Br2O2S4 and a molecular weight of 991.18 g/mol. Its IUPAC name is 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID133083243
Molecular FormulaC50H70Br2O2S4
Molecular Weight991.18 g/mol
Exact Mass988.26
IUPAC Name1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(Br)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1Br
InChIInChI=1S/C50H70Br2O2S4/c1-9-17-21-31(13-5)25-35-29-39(56-49(35)51)47-43-44(48(58-47)40-30-36(50(52)57-40)26-32(14-6)22-18-10-2)46(54)42-38(28-34(16-8)24-20-12-4)55-37(41(42)45(43)53)27-33(15-7)23-19-11-3/h29-34H,9-28H2,1-8H3
InChIKeyLSIWBHNJIUBWQJ-UHFFFAOYSA-N
XLogP18.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1,3-Bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 122218817
2,7-Bis-(5-n-nonyl-thiophen-2-yl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
CID 90312951
1,3-Bis(2-ethylhexyl)-5,7-di(thiophen-2-yl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 102499193
1,3-Dibromo-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 132523609
5,7-Bis(2-ethylhexyl)-1-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-3-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
CID 132234401
1,3-Bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c']-dithiophene-4,8-dione
CID 154584480
1,3-Bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
CID 132511035
5,7-Bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
CID 132837969
1,3-Bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
CID 177398134
1,3-Bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
CID 177458590
1,3-Bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
CID 177501071
1-[4,6-Bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
CID 66653183

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 133083243) is 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(Br)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1Br.
What is the InChIKey of 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is LSIWBHNJIUBWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70Br2O2S4/c1-9-17-21-31(13-5)25-35-29-39(56-49(35)51)47-43-44(48(58-47)40-30-36(50(52)57-40)26-32(14-6)22-18-10-2)46(54)42-38(28-34(16-8)24-20-12-4)55-37(41(42)45(43)53)27-33(15-7)23-19-11-3/h29-34H,9-28H2,1-8H3.
What are the key properties of 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 991.18 g/mol, XLogP of 18.60, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 133083243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).