2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate

C64H76Br2O4S6Se2 — CID 140876327

About 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate

2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate (PubChem CID 140876327) has the molecular formula C64H76Br2O4S6Se2 and a molecular weight of 1419.44 g/mol. Its IUPAC name is 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate
• PubChem CID: 140876327
• Molecular Formula: C64H76Br2O4S6Se2
• Molecular Weight: 1419.44 g/mol
• Exact Mass: 1418.08
• IUPAC Name: 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate
• SMILES: CCCCC(CC)COC(=O)c1cc2c(Br)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)[se]5)c5sc(-c6sc(Br)c7cc(C(=O)OCC(CC)CCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)[se]5)c4s3)c2s1
• InChI: InChI=1S/C64H76Br2O4S6Se2/c1-9-17-21-37(13-5)29-41-25-27-51(77-41)53-43-31-47(59-57-45(61(65)75-59)33-49(73-57)63(67)69-35-39(15-7)23-19-11-3)72-56(43)54(52-28-26-42(78-52)30-38(14-6)22-18-10-2)44-32-48(71-55(44)53)60-58-46(62(66)76-60)34-50(74-58)64(68)70-36-40(16-8)24-20-12-4/h25-28,31-34,37-40H,9-24,29-30,35-36H2,1-8H3
• InChIKey: VPDWXDURFNLXOB-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 52.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.44
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate?

The IUPAC name of 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate (CID 140876327) is 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate.

What is the SMILES notation for 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate?

The canonical SMILES for 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate is CCCCC(CC)COC(=O)c1cc2c(Br)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)[se]5)c5sc(-c6sc(Br)c7cc(C(=O)OCC(CC)CCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)[se]5)c4s3)c2s1.

What is the InChIKey of 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate?

The InChIKey is VPDWXDURFNLXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76Br2O4S6Se2/c1-9-17-21-37(13-5)29-41-25-27-51(77-41)53-43-31-47(59-57-45(61(65)75-59)33-49(73-57)63(67)69-35-39(15-7)23-19-11-3)72-56(43)54(52-28-26-42(78-52)30-38(14-6)22-18-10-2)44-32-48(71-55(44)53)60-58-46(62(66)76-60)34-50(74-58)64(68)70-36-40(16-8)24-20-12-4/h25-28,31-34,37-40H,9-24,29-30,35-36H2,1-8H3.

What are the key properties of 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate?

2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1419.44 g/mol, XLogP of 23.24, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 140876327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).