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

C50H70Br2O2S4 — CID 132933540

IUPAC5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCCCC(CCCC)Cc1cc(-c2sc(-c3cc(CC(CCCC)CCCCCC)c(Br)s3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)sc1Br
InChIInChI=1S/C50H70Br2O2S4/c1-7-13-18-20-25-34(23-16-10-4)27-36-30-40(56-49(36)51)47-42-43(45(54)46-39(44(42)53)32-38(55-46)29-33(12-6)22-15-9-3)48(58-47)41-31-37(50(52)57-41)28-35(24-17-11-5)26-21-19-14-8-2/h30-35H,7-29H2,1-6H3
InChIKeyLTPHNHRWUJXCJZ-UHFFFAOYSA-N
MW991.18 g/mol
LogP18.96
Rot. Bonds28

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

5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (PubChem CID 132933540) has the molecular formula C50H70Br2O2S4 and a molecular weight of 991.18 g/mol. Its IUPAC name is 5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
PubChem CID132933540
Molecular FormulaC50H70Br2O2S4
Molecular Weight991.18 g/mol
Exact Mass988.26
IUPAC Name5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
SMILESCCCCCCC(CCCC)Cc1cc(-c2sc(-c3cc(CC(CCCC)CCCCCC)c(Br)s3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)sc1Br
InChIInChI=1S/C50H70Br2O2S4/c1-7-13-18-20-25-34(23-16-10-4)27-36-30-40(56-49(36)51)47-42-43(45(54)46-39(44(42)53)32-38(55-46)29-33(12-6)22-15-9-3)48(58-47)41-31-37(50(52)57-41)28-35(24-17-11-5)26-21-19-14-8-2/h30-35H,7-29H2,1-6H3
InChIKeyLTPHNHRWUJXCJZ-UHFFFAOYSA-N
XLogP18.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 518.96
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'}

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

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Related Compounds

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-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
CID 129229091
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 172554580
4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[5-bromo-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[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione (CID 132933540) is 5,7-bis[5-bromo-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[5-bromo-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[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is CCCCCCC(CCCC)Cc1cc(-c2sc(-c3cc(CC(CCCC)CCCCCC)c(Br)s3)c3c2C(=O)c2cc(CC(CC)CCCC)sc2C3=O)sc1Br.
What is the InChIKey of 5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
The InChIKey is LTPHNHRWUJXCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70Br2O2S4/c1-7-13-18-20-25-34(23-16-10-4)27-36-30-40(56-49(36)51)47-42-43(45(54)46-39(44(42)53)32-38(55-46)29-33(12-6)22-15-9-3)48(58-47)41-31-37(50(52)57-41)28-35(24-17-11-5)26-21-19-14-8-2/h30-35H,7-29H2,1-6H3.
What are the key properties of 5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione?
5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione has a molecular weight of 991.18 g/mol, XLogP of 18.96, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 132933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).