2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline

C50H47N — CID 161262973

About 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline

2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline (PubChem CID 161262973) has the molecular formula C50H47N and a molecular weight of 661.93 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline
• PubChem CID: 161262973
• Molecular Formula: C50H47N
• Molecular Weight: 661.93 g/mol
• Exact Mass: 661.37
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline
• SMILES: Cc1cccc(C)c1-c1ccc2nc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc(-c3cccc(CCCCCCc4ccccc4)c3)c2c1
• InChI: InChI=1S/C50H47N/c1-34-16-14-17-35(2)49(34)40-27-29-47-44(31-40)43(38-23-15-22-37(30-38)21-9-6-5-8-18-36-19-10-7-11-20-36)33-48(51-47)39-26-28-42-41-24-12-13-25-45(41)50(3,4)46(42)32-39/h7,10-17,19-20,22-33H,5-6,8-9,18,21H2,1-4H3
• InChIKey: WVANXNZLIBNZSY-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.93
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline (CID 161262973) is 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline is Cc1cccc(C)c1-c1ccc2nc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc(-c3cccc(CCCCCCc4ccccc4)c3)c2c1.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline?

The InChIKey is WVANXNZLIBNZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N/c1-34-16-14-17-35(2)49(34)40-27-29-47-44(31-40)43(38-23-15-22-37(30-38)21-9-6-5-8-18-36-19-10-7-11-20-36)33-48(51-47)39-26-28-42-41-24-12-13-25-45(41)50(3,4)46(42)32-39/h7,10-17,19-20,22-33H,5-6,8-9,18,21H2,1-4H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline?

2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline has a molecular weight of 661.93 g/mol, XLogP of 13.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline is sourced from PubChem (CID 161262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).