6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C61H64F2N2O2S2 — CID 58500549

About 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500549) has the molecular formula C61H64F2N2O2S2 and a molecular weight of 959.32 g/mol. Its IUPAC name is 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
• PubChem CID: 58500549
• Molecular Formula: C61H64F2N2O2S2
• Molecular Weight: 959.32 g/mol
• Exact Mass: 958.44
• IUPAC Name: 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C61H64F2N2O2S2/c1-7-9-11-13-15-17-35-61(36-18-16-14-12-10-8-2)48-37-39(3)19-30-46(48)47-31-25-43(38-49(47)61)50-33-34-52(69-50)54-56(63)55(62)53(51-32-20-40(4)68-51)59-60(54)65-58(42-23-28-45(67-6)29-24-42)57(64-59)41-21-26-44(66-5)27-22-41/h19-34,37-38H,7-18,35-36H2,1-6H3
• InChIKey: XQUMYPONPUHMDJ-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.32
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The IUPAC name of 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500549) is 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

What is the SMILES notation for 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The canonical SMILES for 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21.

What is the InChIKey of 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The InChIKey is XQUMYPONPUHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64F2N2O2S2/c1-7-9-11-13-15-17-35-61(36-18-16-14-12-10-8-2)48-37-39(3)19-30-46(48)47-31-25-43(38-49(47)61)50-33-34-52(69-50)54-56(63)55(62)53(51-32-20-40(4)68-51)59-60(54)65-58(42-23-28-45(67-6)29-24-42)57(64-59)41-21-26-44(66-5)27-22-41/h19-34,37-38H,7-18,35-36H2,1-6H3.

What are the key properties of 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 959.32 g/mol, XLogP of 18.77, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).