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

C34H40F2S4 — CID 139594104

IUPAC4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)Cc1sc(-c2c3ccsc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3ccsc23)cc1F
InChIInChI=1S/C34H40F2S4/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2/h13-16,19-22H,5-12,17-18H2,1-4H3
InChIKeyRPYRYMQYXUIFRD-UHFFFAOYSA-N
MW614.96 g/mol
LogP13.37
Rot. Bonds14

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

4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 139594104) has the molecular formula C34H40F2S4 and a molecular weight of 614.96 g/mol. Its IUPAC name is 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID139594104
Molecular FormulaC34H40F2S4
Molecular Weight614.96 g/mol
Exact Mass614.20
IUPAC Name4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)Cc1sc(-c2c3ccsc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3ccsc23)cc1F
InChIInChI=1S/C34H40F2S4/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2/h13-16,19-22H,5-12,17-18H2,1-4H3
InChIKeyRPYRYMQYXUIFRD-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 139594104) is 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole is CCCCC(CC)Cc1sc(-c2c3ccsc3c(-c3cc(F)c(CC(CC)CCCC)s3)c3ccsc23)cc1F.
What is the InChIKey of 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is RPYRYMQYXUIFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2S4/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2/h13-16,19-22H,5-12,17-18H2,1-4H3.
What are the key properties of 4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 614.96 g/mol, XLogP of 13.37, 14 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-ethylhexyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 139594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).