4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole

C42H58S4 — CID 66870438

IUPAC4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1ccsc1-c1cc2c(CCCCCC)c3sc(-c4sccc4CCCCCC)cc3c(CCCCCC)c2s1
InChIInChI=1S/C42H58S4/c1-5-9-13-17-21-31-25-27-43-39(31)37-29-35-33(23-19-15-11-7-3)42-36(34(41(35)45-37)24-20-16-12-8-4)30-38(46-42)40-32(26-28-44-40)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3
InChIKeyINEIWZURSCQCFG-UHFFFAOYSA-N
MW691.19 g/mol
LogP16.06
Rot. Bonds22

About 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole

4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole (PubChem CID 66870438) has the molecular formula C42H58S4 and a molecular weight of 691.19 g/mol. Its IUPAC name is 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
PubChem CID66870438
Molecular FormulaC42H58S4
Molecular Weight691.19 g/mol
Exact Mass690.34
IUPAC Name4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1ccsc1-c1cc2c(CCCCCC)c3sc(-c4sccc4CCCCCC)cc3c(CCCCCC)c2s1
InChIInChI=1S/C42H58S4/c1-5-9-13-17-21-31-25-27-43-39(31)37-29-35-33(23-19-15-11-7-3)42-36(34(41(35)45-37)24-20-16-12-8-4)30-38(46-42)40-32(26-28-44-40)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3
InChIKeyINEIWZURSCQCFG-UHFFFAOYSA-N
XLogP16.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole (CID 66870438) is 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole is CCCCCCc1ccsc1-c1cc2c(CCCCCC)c3sc(-c4sccc4CCCCCC)cc3c(CCCCCC)c2s1.
What is the InChIKey of 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is INEIWZURSCQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58S4/c1-5-9-13-17-21-31-25-27-43-39(31)37-29-35-33(23-19-15-11-7-3)42-36(34(41(35)45-37)24-20-16-12-8-4)30-38(46-42)40-32(26-28-44-40)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3.
What are the key properties of 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 691.19 g/mol, XLogP of 16.06, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 66870438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).