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

C61H66N2S2 — CID 58500668

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

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline (PubChem CID 58500668) has the molecular formula C61H66N2S2 and a molecular weight of 891.35 g/mol. Its IUPAC name is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline.

Molecular Properties

• Compound Name: 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
• PubChem CID: 58500668
• Molecular Formula: C61H66N2S2
• Molecular Weight: 891.35 g/mol
• Exact Mass: 890.47
• IUPAC Name: 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
• SMILES: CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(CCC)cc6)c(-c6ccc(CCC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C61H66N2S2/c1-7-11-13-15-37-61(38-16-14-12-8-2)52-39-41(5)19-30-48(52)49-31-29-47(40-53(49)61)54-35-36-56(65-54)51-33-32-50(55-34-20-42(6)64-55)59-60(51)63-58(46-27-23-44(18-10-4)24-28-46)57(62-59)45-25-21-43(17-9-3)22-26-45/h19-36,39-40H,7-18,37-38H2,1-6H3
• InChIKey: CTOUBMMLAMTILP-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.35
LogP ≤ 5	18.82
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 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline?

The IUPAC name of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline (CID 58500668) is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline.

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

The canonical SMILES for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(CCC)cc6)c(-c6ccc(CCC)cc6)nc45)s3)cc21.

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

The InChIKey is CTOUBMMLAMTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66N2S2/c1-7-11-13-15-37-61(38-16-14-12-8-2)52-39-41(5)19-30-48(52)49-31-29-47(40-53(49)61)54-35-36-56(65-54)51-33-32-50(55-34-20-42(6)64-55)59-60(51)63-58(46-27-23-44(18-10-4)24-28-46)57(62-59)45-25-21-43(17-9-3)22-26-45/h19-36,39-40H,7-18,37-38H2,1-6H3.

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

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline has a molecular weight of 891.35 g/mol, XLogP of 18.82, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline is sourced from PubChem (CID 58500668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).