5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C59H60F2N2S2 — CID 58500506

About 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500506) has the molecular formula C59H60F2N2S2 and a molecular weight of 899.27 g/mol. Its IUPAC name is 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
• PubChem CID: 58500506
• Molecular Formula: C59H60F2N2S2
• Molecular Weight: 899.27 g/mol
• Exact Mass: 898.42
• IUPAC Name: 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
• InChI: InChI=1S/C59H60F2N2S2/c1-7-11-13-39(9-3)35-59(36-40(10-4)14-12-8-2)50-33-37(5)15-26-46(50)47-27-21-43(34-51(47)59)52-31-32-54(65-52)49-29-28-48(53-30-16-38(6)64-53)57-58(49)63-56(42-19-24-45(61)25-20-42)55(62-57)41-17-22-44(60)23-18-41/h15-34,39-40H,7-14,35-36H2,1-6H3
• InChIKey: VYZJCJTYKAJQFY-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.27
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The IUPAC name of 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500506) is 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

What is the SMILES notation for 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The canonical SMILES for 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.

What is the InChIKey of 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The InChIKey is VYZJCJTYKAJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60F2N2S2/c1-7-11-13-39(9-3)35-59(36-40(10-4)14-12-8-2)50-33-37(5)15-26-46(50)47-27-21-43(34-51(47)59)52-31-32-54(65-52)49-29-28-48(53-30-16-38(6)64-53)57-58(49)63-56(42-19-24-45(61)25-20-42)55(62-57)41-17-22-44(60)23-18-41/h15-34,39-40H,7-14,35-36H2,1-6H3.

What are the key properties of 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 899.27 g/mol, XLogP of 18.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).