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

C50H72O2S4 — CID 154584480

IUPAC5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1csc(-c2sc(-c3cc(CC(CC)CCCC)cs3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-9-17-21-33(13-5)25-37-29-41(53-31-37)49-45-46(50(56-49)42-30-38(32-54-42)26-34(14-6)22-18-10-2)48(52)44-40(28-36(16-8)24-20-12-4)55-39(43(44)47(45)51)27-35(15-7)23-19-11-3/h29-36H,9-28H2,1-8H3
InChIKeyVMSHBDKYSATWKI-UHFFFAOYSA-N
MW833.39 g/mol
LogP17.08
Rot. Bonds26

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

5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 154584480) has the molecular formula C50H72O2S4 and a molecular weight of 833.39 g/mol. Its IUPAC name is 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)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)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID154584480
Molecular FormulaC50H72O2S4
Molecular Weight833.39 g/mol
Exact Mass832.44
IUPAC Name5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1csc(-c2sc(-c3cc(CC(CC)CCCC)cs3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)c1
InChIInChI=1S/C50H72O2S4/c1-9-17-21-33(13-5)25-37-29-41(53-31-37)49-45-46(50(56-49)42-30-38(32-54-42)26-34(14-6)22-18-10-2)48(52)44-40(28-36(16-8)24-20-12-4)55-39(43(44)47(45)51)27-35(15-7)23-19-11-3/h29-36H,9-28H2,1-8H3
InChIKeyVMSHBDKYSATWKI-UHFFFAOYSA-N
XLogP17.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.39
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)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)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione (CID 154584480) is 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)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)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)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1csc(-c2sc(-c3cc(CC(CC)CCCC)cs3)c3c2C(=O)c2c(CC(CC)CCCC)sc(CC(CC)CCCC)c2C3=O)c1.
What is the InChIKey of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is VMSHBDKYSATWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O2S4/c1-9-17-21-33(13-5)25-37-29-41(53-31-37)49-45-46(50(56-49)42-30-38(32-54-42)26-34(14-6)22-18-10-2)48(52)44-40(28-36(16-8)24-20-12-4)55-39(43(44)47(45)51)27-35(15-7)23-19-11-3/h29-36H,9-28H2,1-8H3.
What are the key properties of 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione?
5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 833.39 g/mol, XLogP of 17.08, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(2-ethylhexyl)-1,3-bis[4-(2-ethylhexyl)thiophen-2-yl]thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 154584480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).