5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione

C34H40O2S4 — CID 102499193

IUPAC5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O
InChIInChI=1S/C34H40O2S4/c1-5-9-13-21(7-3)19-25-27-28(26(39-25)20-22(8-4)14-10-6-2)32(36)30-29(31(27)35)33(23-15-11-17-37-23)40-34(30)24-16-12-18-38-24/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3
InChIKeyCHHDMAXVJHPGNT-UHFFFAOYSA-N
MW608.96 g/mol
LogP11.56
Rot. Bonds14

About 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione

5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 102499193) has the molecular formula C34H40O2S4 and a molecular weight of 608.96 g/mol. Its IUPAC name is 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID102499193
Molecular FormulaC34H40O2S4
Molecular Weight608.96 g/mol
Exact Mass608.19
IUPAC Name5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O
InChIInChI=1S/C34H40O2S4/c1-5-9-13-21(7-3)19-25-27-28(26(39-25)20-22(8-4)14-10-6-2)32(36)30-29(31(27)35)33(23-15-11-17-37-23)40-34(30)24-16-12-18-38-24/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3
InChIKeyCHHDMAXVJHPGNT-UHFFFAOYSA-N
XLogP11.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.96
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione (CID 102499193) is 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3cccs3)sc(-c3cccs3)c1C2=O.
What is the InChIKey of 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is CHHDMAXVJHPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O2S4/c1-5-9-13-21(7-3)19-25-27-28(26(39-25)20-22(8-4)14-10-6-2)32(36)30-29(31(27)35)33(23-15-11-17-37-23)40-34(30)24-16-12-18-38-24/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3.
What are the key properties of 5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione?
5,7-bis(2-ethylhexyl)-1,3-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 608.96 g/mol, XLogP of 11.56, 14 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-dithiophen-2-ylthieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 102499193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).