4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole

C50H62S4 — CID 132557809

IUPAC4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CCCC)Cc1ccc2sc(-c3c4ccsc4c(-c4cc5cc(CC(CCCC)CCCCCC)ccc5s4)c4ccsc34)cc2c1
InChIInChI=1S/C50H62S4/c1-5-9-13-15-19-35(17-11-7-3)29-37-21-23-43-39(31-37)33-45(53-43)47-41-25-27-52-50(41)48(42-26-28-51-49(42)47)46-34-40-32-38(22-24-44(40)54-46)30-36(18-12-8-4)20-16-14-10-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3
InChIKeyMBJOYZLJKOYSIT-UHFFFAOYSA-N
MW791.31 g/mol
LogP18.52
Rot. Bonds22

About 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole

4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 132557809) has the molecular formula C50H62S4 and a molecular weight of 791.31 g/mol. Its IUPAC name is 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID132557809
Molecular FormulaC50H62S4
Molecular Weight791.31 g/mol
Exact Mass790.37
IUPAC Name4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CCCC)Cc1ccc2sc(-c3c4ccsc4c(-c4cc5cc(CC(CCCC)CCCCCC)ccc5s4)c4ccsc34)cc2c1
InChIInChI=1S/C50H62S4/c1-5-9-13-15-19-35(17-11-7-3)29-37-21-23-43-39(31-37)33-45(53-43)47-41-25-27-52-50(41)48(42-26-28-51-49(42)47)46-34-40-32-38(22-24-44(40)54-46)30-36(18-12-8-4)20-16-14-10-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3
InChIKeyMBJOYZLJKOYSIT-UHFFFAOYSA-N
XLogP18.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.31
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
CID 102110756
4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 146013143
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
3-(2-hexyldecyl)thiophene
CID 67456553
7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 135189979
4-(2-butyltetradecyl)phenol
CID 70630098
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102135072

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 132557809) is 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole is CCCCCCC(CCCC)Cc1ccc2sc(-c3c4ccsc4c(-c4cc5cc(CC(CCCC)CCCCCC)ccc5s4)c4ccsc34)cc2c1.
What is the InChIKey of 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is MBJOYZLJKOYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62S4/c1-5-9-13-15-19-35(17-11-7-3)29-37-21-23-43-39(31-37)33-45(53-43)47-41-25-27-52-50(41)48(42-26-28-51-49(42)47)46-34-40-32-38(22-24-44(40)54-46)30-36(18-12-8-4)20-16-14-10-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3.
What are the key properties of 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole?
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 791.31 g/mol, XLogP of 18.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 132557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).