2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione

C50H72O2S4 — CID 164761326

IUPAC2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCC(CCCCCC)Cc1csc(-c2cc3c(s2)-c2sc(-c4cc(CC(CCCCCC)CCCCCCCC)cs4)cc2C(=O)C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-39-31-43(53-35-39)45-33-41-47(51)48(52)42-34-46(56-50(42)49(41)55-45)44-32-40(36-54-44)30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-38H,5-30H2,1-4H3
InChIKeyPLXMQIGGMIYCLU-UHFFFAOYSA-N
MW833.39 g/mol
LogP18.07
Rot. Bonds30

About 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione

2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione (PubChem CID 164761326) has the molecular formula C50H72O2S4 and a molecular weight of 833.39 g/mol. Its IUPAC name is 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
PubChem CID164761326
Molecular FormulaC50H72O2S4
Molecular Weight833.39 g/mol
Exact Mass832.44
IUPAC Name2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCC(CCCCCC)Cc1csc(-c2cc3c(s2)-c2sc(-c4cc(CC(CCCCCC)CCCCCCCC)cs4)cc2C(=O)C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-39-31-43(53-35-39)45-33-41-47(51)48(52)42-34-46(56-50(42)49(41)55-45)44-32-40(36-54-44)30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-38H,5-30H2,1-4H3
InChIKeyPLXMQIGGMIYCLU-UHFFFAOYSA-N
XLogP18.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.39
LogP ≤ 518.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-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
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
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
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
CID 129039916
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
3-(2-hexyldecyl)thiophene
CID 67456553
4-(2-hexyldecyl)aniline
CID 68751283
4-(2-butyltetradecyl)phenol
CID 70630098

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione (CID 164761326) is 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione is CCCCCCCCC(CCCCCC)Cc1csc(-c2cc3c(s2)-c2sc(-c4cc(CC(CCCCCC)CCCCCCCC)cs4)cc2C(=O)C3=O)c1.
What is the InChIKey of 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione?
The InChIKey is PLXMQIGGMIYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O2S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-39-31-43(53-35-39)45-33-41-47(51)48(52)42-34-46(56-50(42)49(41)55-45)44-32-40(36-54-44)30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-38H,5-30H2,1-4H3.
What are the key properties of 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione?
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione has a molecular weight of 833.39 g/mol, XLogP of 18.07, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione is sourced from PubChem (CID 164761326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).