6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

C36H21BrN2O — CID 162711576

About 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 162711576) has the molecular formula C36H21BrN2O and a molecular weight of 577.48 g/mol. Its IUPAC name is 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• PubChem CID: 162711576
• Molecular Formula: C36H21BrN2O
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.08
• IUPAC Name: 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• SMILES: Brc1ccc(-c2nc3cc(-c4ccc5ccccc5c4)ccc3c3c2ccc2oc(-c4ccccc4)nc23)cc1
• InChI: InChI=1S/C36H21BrN2O/c37-28-15-12-23(13-16-28)34-30-18-19-32-35(39-36(40-32)24-7-2-1-3-8-24)33(30)29-17-14-27(21-31(29)38-34)26-11-10-22-6-4-5-9-25(22)20-26/h1-21H
• InChIKey: FTLWQMAOGZLSND-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The IUPAC name of 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (CID 162711576) is 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

What is the SMILES notation for 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The canonical SMILES for 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is Brc1ccc(-c2nc3cc(-c4ccc5ccccc5c4)ccc3c3c2ccc2oc(-c4ccccc4)nc23)cc1.

What is the InChIKey of 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The InChIKey is FTLWQMAOGZLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrN2O/c37-28-15-12-23(13-16-28)34-30-18-19-32-35(39-36(40-32)24-7-2-1-3-8-24)33(30)29-17-14-27(21-31(29)38-34)26-11-10-22-6-4-5-9-25(22)20-26/h1-21H.

What are the key properties of 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 577.48 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 162711576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).