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

C34H38Br2O2S4 — CID 172554580

IUPAC5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O
InChIInChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-21-24(18-20(8-4)12-10-6-2)41-34-27(21)30(37)28-29(31(34)38)33(23-14-16-26(36)40-23)42-32(28)22-13-15-25(35)39-22/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyWKUZYPGHYOFHCJ-UHFFFAOYSA-N
MW766.75 g/mol
LogP13.08
Rot. Bonds14

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

5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (PubChem CID 172554580) has the molecular formula C34H38Br2O2S4 and a molecular weight of 766.75 g/mol. Its IUPAC name is 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
PubChem CID172554580
Molecular FormulaC34H38Br2O2S4
Molecular Weight766.75 g/mol
Exact Mass764.01
IUPAC Name5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O
InChIInChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-21-24(18-20(8-4)12-10-6-2)41-34-27(21)30(37)28-29(31(34)38)33(23-14-16-26(36)40-23)42-32(28)22-13-15-25(35)39-22/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyWKUZYPGHYOFHCJ-UHFFFAOYSA-N
XLogP13.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 171055523
1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 175927568
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
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287
[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
CID 175982592
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 130222179
3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 139501103
5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258109
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
3-[5-[2-[3-[5-[3-[5-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-5,7-bis(2-ethylhexyl)-4,8-dioxothieno[3,4-f][2]benzothiol-1-yl]thiophen-2-yl]-2,3-dimethylbutan-2-yl]-4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 170253959

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The IUPAC name of 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (CID 172554580) is 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The canonical SMILES for 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is CCCCC(CC)Cc1sc2c(c1CC(CC)CCCC)C(=O)c1c(-c3ccc(Br)s3)sc(-c3ccc(Br)s3)c1C2=O.
What is the InChIKey of 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The InChIKey is WKUZYPGHYOFHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-21-24(18-20(8-4)12-10-6-2)41-34-27(21)30(37)28-29(31(34)38)33(23-14-16-26(36)40-23)42-32(28)22-13-15-25(35)39-22/h13-16,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione has a molecular weight of 766.75 g/mol, XLogP of 13.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 172554580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).