6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

C54H33N5O — CID 146670999

About 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine

6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 146670999) has the molecular formula C54H33N5O and a molecular weight of 767.89 g/mol. Its IUPAC name is 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• PubChem CID: 146670999
• Molecular Formula: C54H33N5O
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.27
• IUPAC Name: 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4ccc4oc(-c6ccccc6)nc45)cc3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C54H33N5O/c1-3-14-36(15-4-1)53-56-45(33-46(57-53)38-18-13-19-39(32-38)59-47-24-11-8-20-40(47)41-21-9-12-25-48(41)59)34-26-28-35(29-27-34)51-43-30-31-49-52(50(43)42-22-7-10-23-44(42)55-51)58-54(60-49)37-16-5-2-6-17-37/h1-33H
• InChIKey: QSIZAYWYQYDDJU-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine?

The IUPAC name of 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine (CID 146670999) is 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine.

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

The canonical SMILES for 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4ccc4oc(-c6ccccc6)nc45)cc3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

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

The InChIKey is QSIZAYWYQYDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5O/c1-3-14-36(15-4-1)53-56-45(33-46(57-53)38-18-13-19-39(32-38)59-47-24-11-8-20-40(47)41-21-9-12-25-48(41)59)34-26-28-35(29-27-34)51-43-30-31-49-52(50(43)42-22-7-10-23-44(42)55-51)58-54(60-49)37-16-5-2-6-17-37/h1-33H.

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

6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 767.89 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 146670999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).