1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one

C62H72Br2O2S8 — CID 118411280

About 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one

1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one (PubChem CID 118411280) has the molecular formula C62H72Br2O2S8 and a molecular weight of 1265.60 g/mol. Its IUPAC name is 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one.

Molecular Properties

• Compound Name: 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
• PubChem CID: 118411280
• Molecular Formula: C62H72Br2O2S8
• Molecular Weight: 1265.60 g/mol
• Exact Mass: 1262.17
• IUPAC Name: 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
• SMILES: CCCCC(CC)Cc1ccc(-c2c3cc(-c4sc(Br)c5cc(C(=O)C(CC)CCCC)sc45)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(Br)c5cc(C(=O)C(CC)CCCC)sc45)sc23)s1
• InChI: InChI=1S/C62H72Br2O2S8/c1-9-17-21-35(13-5)29-39-25-27-45(67-39)51-41-31-49(59-57-43(61(63)73-59)33-47(69-57)53(65)37(15-7)23-19-11-3)72-56(41)52(46-28-26-40(68-46)30-36(14-6)22-18-10-2)42-32-50(71-55(42)51)60-58-44(62(64)74-60)34-48(70-58)54(66)38(16-8)24-20-12-4/h25-28,31-38H,9-24,29-30H2,1-8H3
• InChIKey: KXHOPCMRLNSGCS-UHFFFAOYSA-N
• XLogP: 25.30
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.60
LogP ≤ 5	25.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one (CID 118411280) is 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one.

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

The canonical SMILES for 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one is CCCCC(CC)Cc1ccc(-c2c3cc(-c4sc(Br)c5cc(C(=O)C(CC)CCCC)sc45)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(Br)c5cc(C(=O)C(CC)CCCC)sc45)sc23)s1.

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

The InChIKey is KXHOPCMRLNSGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72Br2O2S8/c1-9-17-21-35(13-5)29-39-25-27-45(67-39)51-41-31-49(59-57-43(61(63)73-59)33-47(69-57)53(65)37(15-7)23-19-11-3)72-56(41)52(46-28-26-40(68-46)30-36(14-6)22-18-10-2)42-32-50(71-55(42)51)60-58-44(62(64)74-60)34-48(70-58)54(66)38(16-8)24-20-12-4/h25-28,31-38H,9-24,29-30H2,1-8H3.

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

1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one has a molecular weight of 1265.60 g/mol, XLogP of 25.30, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 118411280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).