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

C72H78Br2F2O4S8 — CID 122400057

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

2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate (PubChem CID 122400057) has the molecular formula C72H78Br2F2O4S8 and a molecular weight of 1461.75 g/mol. Its IUPAC name is 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
• PubChem CID: 122400057
• Molecular Formula: C72H78Br2F2O4S8
• Molecular Weight: 1461.75 g/mol
• Exact Mass: 1458.20
• IUPAC Name: 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
• SMILES: CCCCC(CC)COC(=O)c1sc2cc3cc(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(-c7cc8cc9sc(C(=O)OCC(CC)CCCC)c(F)c9c(Br)c8s7)cc6c(-c6ccc(CC(CC)CCCC)s6)c5s4)sc3c(Br)c2c1F
• InChI: InChI=1S/C72H78Br2F2O4S8/c1-9-17-21-39(13-5)29-45-25-27-49(81-45)57-47-35-53(51-31-43-33-55-59(61(73)65(43)83-51)63(75)69(87-55)71(77)79-37-41(15-7)23-19-11-3)86-68(47)58(50-28-26-46(82-50)30-40(14-6)22-18-10-2)48-36-54(85-67(48)57)52-32-44-34-56-60(62(74)66(44)84-52)64(76)70(88-56)72(78)80-38-42(16-8)24-20-12-4/h25-28,31-36,39-42H,9-24,29-30,37-38H2,1-8H3
• InChIKey: BPWJEGBJCGYQRT-UHFFFAOYSA-N
• XLogP: 27.83
• TPSA: 52.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.75
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate (CID 122400057) is 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate.

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

The canonical SMILES for 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate is CCCCC(CC)COC(=O)c1sc2cc3cc(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(-c7cc8cc9sc(C(=O)OCC(CC)CCCC)c(F)c9c(Br)c8s7)cc6c(-c6ccc(CC(CC)CCCC)s6)c5s4)sc3c(Br)c2c1F.

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

The InChIKey is BPWJEGBJCGYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78Br2F2O4S8/c1-9-17-21-39(13-5)29-45-25-27-49(81-45)57-47-35-53(51-31-43-33-55-59(61(73)65(43)83-51)63(75)69(87-55)71(77)79-37-41(15-7)23-19-11-3)86-68(47)58(50-28-26-46(82-50)30-40(14-6)22-18-10-2)48-36-54(85-67(48)57)52-32-44-34-56-60(62(74)66(44)84-52)64(76)70(88-56)72(78)80-38-42(16-8)24-20-12-4/h25-28,31-36,39-42H,9-24,29-30,37-38H2,1-8H3.

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

2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate has a molecular weight of 1461.75 g/mol, XLogP of 27.83, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 122400057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).