1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine

C37H36FNSe — CID 168736821

About 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine (PubChem CID 168736821) has the molecular formula C37H36FNSe and a molecular weight of 592.66 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
• PubChem CID: 168736821
• Molecular Formula: C37H36FNSe
• Molecular Weight: 592.66 g/mol
• Exact Mass: 593.20
• IUPAC Name: 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
• SMILES: Cc1cc(CC(C)(C)C)ccc1-c1ccc2c([se]c3c(-c4cc(C(C)(C)C)c5ccccc5c4)nccc32)c1F
• InChI: InChI=1S/C37H36FNSe/c1-22-18-23(21-36(2,3)4)12-13-26(22)28-14-15-29-30-16-17-39-33(35(30)40-34(29)32(28)38)25-19-24-10-8-9-11-27(24)31(20-25)37(5,6)7/h8-20H,21H2,1-7H3
• InChIKey: LVTWQEVJIJUVSM-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine?

The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine (CID 168736821) is 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine.

What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine?

The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine is Cc1cc(CC(C)(C)C)ccc1-c1ccc2c([se]c3c(-c4cc(C(C)(C)C)c5ccccc5c4)nccc32)c1F.

What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine?

The InChIKey is LVTWQEVJIJUVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FNSe/c1-22-18-23(21-36(2,3)4)12-13-26(22)28-14-15-29-30-16-17-39-33(35(30)40-34(29)32(28)38)25-19-24-10-8-9-11-27(24)31(20-25)37(5,6)7/h8-20H,21H2,1-7H3.

What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine?

1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine has a molecular weight of 592.66 g/mol, XLogP of 10.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine is sourced from PubChem (CID 168736821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).