6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline

C94H124Cl2N2O2 — CID 122383256

About 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline

6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline (PubChem CID 122383256) has the molecular formula C94H124Cl2N2O2 and a molecular weight of 1384.94 g/mol. Its IUPAC name is 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline.

Molecular Properties

• Compound Name: 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
• PubChem CID: 122383256
• Molecular Formula: C94H124Cl2N2O2
• Molecular Weight: 1384.94 g/mol
• Exact Mass: 1382.90
• IUPAC Name: 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
• SMILES: CCCCCCCCOc1cccc(-c2nc3c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c(Cl)c(Cl)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c3nc2-c2cccc(OCCCCCCCC)c2)c1
• InChI: InChI=1S/C94H124Cl2N2O2/c1-7-13-19-25-31-41-61-93(62-42-32-26-20-14-8-2)81-55-39-37-53-77(81)79-59-57-71(69-83(79)93)85-87(95)88(96)86(72-58-60-80-78-54-38-40-56-82(78)94(84(80)70-72,63-43-33-27-21-15-9-3)64-44-34-28-22-16-10-4)92-91(85)97-89(73-49-47-51-75(67-73)99-65-45-35-29-23-17-11-5)90(98-92)74-50-48-52-76(68-74)100-66-46-36-30-24-18-12-6/h37-40,47-60,67-70H,7-36,41-46,61-66H2,1-6H3
• InChIKey: FJHCMSNYLAUULE-UHFFFAOYSA-N
• XLogP: 30.62
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.94
LogP ≤ 5	30.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline?

The IUPAC name of 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline (CID 122383256) is 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline.

What is the SMILES notation for 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline?

The canonical SMILES for 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c(Cl)c(Cl)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c3nc2-c2cccc(OCCCCCCCC)c2)c1.

What is the InChIKey of 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline?

The InChIKey is FJHCMSNYLAUULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H124Cl2N2O2/c1-7-13-19-25-31-41-61-93(62-42-32-26-20-14-8-2)81-55-39-37-53-77(81)79-59-57-71(69-83(79)93)85-87(95)88(96)86(72-58-60-80-78-54-38-40-56-82(78)94(84(80)70-72,63-43-33-27-21-15-9-3)64-44-34-28-22-16-10-4)92-91(85)97-89(73-49-47-51-75(67-73)99-65-45-35-29-23-17-11-5)90(98-92)74-50-48-52-76(68-74)100-66-46-36-30-24-18-12-6/h37-40,47-60,67-70H,7-36,41-46,61-66H2,1-6H3.

What are the key properties of 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline?

6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline has a molecular weight of 1384.94 g/mol, XLogP of 30.62, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline is sourced from PubChem (CID 122383256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).