2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C71H66N2O2S2 — CID 58500640

About 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500640) has the molecular formula C71H66N2O2S2 and a molecular weight of 1043.45 g/mol. Its IUPAC name is 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
• PubChem CID: 58500640
• Molecular Formula: C71H66N2O2S2
• Molecular Weight: 1043.45 g/mol
• Exact Mass: 1042.46
• IUPAC Name: 2,3-di(dibenzofuran-3-yl)-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(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc7c(c6)oc6ccccc67)c(-c6ccc7c(c6)oc6ccccc67)nc45)s3)cc21
• InChI: InChI=1S/C71H66N2O2S2/c1-5-7-9-11-13-19-39-71(40-20-14-12-10-8-6-2)58-41-45(3)25-30-50(58)51-31-27-47(42-59(51)71)64-37-38-66(77-64)57-35-34-56(65-36-26-46(4)76-65)69-70(57)73-68(49-29-33-55-53-22-16-18-24-61(53)75-63(55)44-49)67(72-69)48-28-32-54-52-21-15-17-23-60(52)74-62(54)43-48/h15-18,21-38,41-44H,5-14,19-20,39-40H2,1-4H3
• InChIKey: DJRJWCHIEVTERD-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 52.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.45
LogP ≤ 5	22.27
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 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The IUPAC name of 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500640) is 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

What is the SMILES notation for 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The canonical SMILES for 2,3-di(dibenzofuran-3-yl)-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(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc7c(c6)oc6ccccc67)c(-c6ccc7c(c6)oc6ccccc67)nc45)s3)cc21.

What is the InChIKey of 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The InChIKey is DJRJWCHIEVTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H66N2O2S2/c1-5-7-9-11-13-19-39-71(40-20-14-12-10-8-6-2)58-41-45(3)25-30-50(58)51-31-27-47(42-59(51)71)64-37-38-66(77-64)57-35-34-56(65-36-26-46(4)76-65)69-70(57)73-68(49-29-33-55-53-22-16-18-24-61(53)75-63(55)44-49)67(72-69)48-28-32-54-52-21-15-17-23-60(52)74-62(54)43-48/h15-18,21-38,41-44H,5-14,19-20,39-40H2,1-4H3.

What are the key properties of 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 1043.45 g/mol, XLogP of 22.27, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).