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

C58H74F2O2S6 — CID 132837969

IUPAC5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(-c4cc(F)cs4)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1-c1cc(F)cs1
InChIInChI=1S/C58H74F2O2S6/c1-9-17-21-35(13-5)25-39-29-47(66-55(39)45-31-41(59)33-63-45)57-51-52(58(68-57)48-30-40(26-36(14-6)22-18-10-2)56(67-48)46-32-42(60)34-64-46)54(62)50-44(28-38(16-8)24-20-12-4)65-43(49(50)53(51)61)27-37(15-7)23-19-11-3/h29-38H,9-28H2,1-8H3
InChIKeyCZIVLXVSSNVZJR-UHFFFAOYSA-N
MW1033.63 g/mol
LogP20.81
Rot. Bonds28

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

5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 132837969) has the molecular formula C58H74F2O2S6 and a molecular weight of 1033.63 g/mol. Its IUPAC name is 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID132837969
Molecular FormulaC58H74F2O2S6
Molecular Weight1033.63 g/mol
Exact Mass1032.40
IUPAC Name5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(-c4cc(F)cs4)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1-c1cc(F)cs1
InChIInChI=1S/C58H74F2O2S6/c1-9-17-21-35(13-5)25-39-29-47(66-55(39)45-31-41(59)33-63-45)57-51-52(58(68-57)48-30-40(26-36(14-6)22-18-10-2)56(67-48)46-32-42(60)34-64-46)54(62)50-44(28-38(16-8)24-20-12-4)65-43(49(50)53(51)61)27-37(15-7)23-19-11-3/h29-38H,9-28H2,1-8H3
InChIKeyCZIVLXVSSNVZJR-UHFFFAOYSA-N
XLogP20.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.63
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione (CID 132837969) is 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1cc(-c2sc(-c3cc(CC(CC)CCCC)c(-c4cc(F)cs4)s3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)sc1-c1cc(F)cs1.
What is the InChIKey of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is CZIVLXVSSNVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F2O2S6/c1-9-17-21-35(13-5)25-39-29-47(66-55(39)45-31-41(59)33-63-45)57-51-52(58(68-57)48-30-40(26-36(14-6)22-18-10-2)56(67-48)46-32-42(60)34-64-46)54(62)50-44(28-38(16-8)24-20-12-4)65-43(49(50)53(51)61)27-37(15-7)23-19-11-3/h29-38H,9-28H2,1-8H3.
What are the key properties of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 1033.63 g/mol, XLogP of 20.81, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)-5-(4-fluorothiophen-2-yl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 132837969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).