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

C42H46O2S6 — CID 171055523

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

5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 171055523) has the molecular formula C42H46O2S6 and a molecular weight of 775.23 g/mol. Its IUPAC name is 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

• Compound Name: 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
• PubChem CID: 171055523
• Molecular Formula: C42H46O2S6
• Molecular Weight: 775.23 g/mol
• Exact Mass: 774.18
• IUPAC Name: 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
• SMILES: CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3ccc(C)s3)sc(-c3ccc(-c4cc5sc(C)cc5s4)s3)c1C2=O
• InChI: InChI=1S/C42H46O2S6/c1-7-11-13-25(9-3)20-33-35-36(34(49-33)21-26(10-4)14-12-8-2)40(44)38-37(39(35)43)41(28-16-15-23(5)45-28)50-42(38)29-18-17-27(47-29)31-22-32-30(48-31)19-24(6)46-32/h15-19,22,25-26H,7-14,20-21H2,1-6H3
• InChIKey: RYTXUROUWJWDNL-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 34.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.23
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?

The IUPAC name of 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 171055523) is 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione.

What is the SMILES notation for 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?

The canonical SMILES for 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3ccc(C)s3)sc(-c3ccc(-c4cc5sc(C)cc5s4)s3)c1C2=O.

What is the InChIKey of 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?

The InChIKey is RYTXUROUWJWDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O2S6/c1-7-11-13-25(9-3)20-33-35-36(34(49-33)21-26(10-4)14-12-8-2)40(44)38-37(39(35)43)41(28-16-15-23(5)45-28)50-42(38)29-18-17-27(47-29)31-22-32-30(48-31)19-24(6)46-32/h15-19,22,25-26H,7-14,20-21H2,1-6H3.

What are the key properties of 5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?

5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 775.23 g/mol, XLogP of 15.12, 15 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-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 171055523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).