3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

C80H100O4S6 — CID 139501103

About 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 139501103) has the molecular formula C80H100O4S6 and a molecular weight of 1318.08 g/mol. Its IUPAC name is 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

• Compound Name: 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
• PubChem CID: 139501103
• Molecular Formula: C80H100O4S6
• Molecular Weight: 1318.08 g/mol
• Exact Mass: 1316.59
• IUPAC Name: 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
• SMILES: CCCCC(CC)COc1cccc(-c2c3cc(C(C)(C)C)sc3c(-c3cccc(OCC(CC)CCCC)c3)c3cc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C)s6)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc23)c1
• InChI: InChI=1S/C80H100O4S6/c1-15-23-29-49(19-5)41-63-69-70(64(86-63)42-50(20-6)30-24-16-2)74(82)72-71(73(69)81)77(90-78(72)61-39-40-65(87-61)79(9,10)11)60-38-37-59(85-60)62-45-57-67(53-33-27-35-55(43-53)83-47-51(21-7)31-25-17-3)76-58(46-66(89-76)80(12,13)14)68(75(57)88-62)54-34-28-36-56(44-54)84-48-52(22-8)32-26-18-4/h27-28,33-40,43-46,49-52H,15-26,29-32,41-42,47-48H2,1-14H3
• InChIKey: ROFPZFWLTLEDKQ-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 52.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1318.08
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The IUPAC name of 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 139501103) is 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

What is the SMILES notation for 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The canonical SMILES for 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)COc1cccc(-c2c3cc(C(C)(C)C)sc3c(-c3cccc(OCC(CC)CCCC)c3)c3cc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C)s6)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc23)c1.

What is the InChIKey of 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

The InChIKey is ROFPZFWLTLEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H100O4S6/c1-15-23-29-49(19-5)41-63-69-70(64(86-63)42-50(20-6)30-24-16-2)74(82)72-71(73(69)81)77(90-78(72)61-39-40-65(87-61)79(9,10)11)60-38-37-59(85-60)62-45-57-67(53-33-27-35-55(43-53)83-47-51(21-7)31-25-17-3)76-58(46-66(89-76)80(12,13)14)68(75(57)88-62)54-34-28-36-56(44-54)84-48-52(22-8)32-26-18-4/h27-28,33-40,43-46,49-52H,15-26,29-32,41-42,47-48H2,1-14H3.

What are the key properties of 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?

3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 1318.08 g/mol, XLogP of 26.78, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 139501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).