5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione

C54H63Br2N3O4S2 — CID 122366350

About 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione

5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione (PubChem CID 122366350) has the molecular formula C54H63Br2N3O4S2 and a molecular weight of 1042.06 g/mol. Its IUPAC name is 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione.

Molecular Properties

• Compound Name: 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione
• PubChem CID: 122366350
• Molecular Formula: C54H63Br2N3O4S2
• Molecular Weight: 1042.06 g/mol
• Exact Mass: 1039.26
• IUPAC Name: 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione
• SMILES: CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(Br)s4)c4c(c(-c5ccc(Br)s5)c3nc2-c2cccc(OCCCCCCCC)c2)C(=O)N(CC(CC)CCCC)C4=O)c1
• InChI: InChI=1S/C54H63Br2N3O4S2/c1-5-9-12-14-16-18-31-62-39-25-20-23-37(33-39)49-50(38-24-21-26-40(34-38)63-32-19-17-15-13-10-6-2)58-52-46(42-28-30-44(56)65-42)48-47(45(51(52)57-49)41-27-29-43(55)64-41)53(60)59(54(48)61)35-36(8-4)22-11-7-3/h20-21,23-30,33-34,36H,5-19,22,31-32,35H2,1-4H3
• InChIKey: OPMQKMVIHZNXMJ-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.06
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione?

The IUPAC name of 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione (CID 122366350) is 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione.

What is the SMILES notation for 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione?

The canonical SMILES for 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(Br)s4)c4c(c(-c5ccc(Br)s5)c3nc2-c2cccc(OCCCCCCCC)c2)C(=O)N(CC(CC)CCCC)C4=O)c1.

What is the InChIKey of 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione?

The InChIKey is OPMQKMVIHZNXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63Br2N3O4S2/c1-5-9-12-14-16-18-31-62-39-25-20-23-37(33-39)49-50(38-24-21-26-40(34-38)63-32-19-17-15-13-10-6-2)58-52-46(42-28-30-44(56)65-42)48-47(45(51(52)57-49)41-27-29-43(55)64-41)53(60)59(54(48)61)35-36(8-4)22-11-7-3/h20-21,23-30,33-34,36H,5-19,22,31-32,35H2,1-4H3.

What are the key properties of 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione?

5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione has a molecular weight of 1042.06 g/mol, XLogP of 17.24, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione is sourced from PubChem (CID 122366350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).