7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine

C50H30F3N5 — CID 167064149

About 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine

7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine (PubChem CID 167064149) has the molecular formula C50H30F3N5 and a molecular weight of 757.82 g/mol. Its IUPAC name is 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine
• PubChem CID: 167064149
• Molecular Formula: C50H30F3N5
• Molecular Weight: 757.82 g/mol
• Exact Mass: 757.25
• IUPAC Name: 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine
• SMILES: FC(F)(F)c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccccc1-c1cc(-c3ccccc3)nc(-c3ccccc3)n1)nc1ccccc12
• InChI: InChI=1S/C50H30F3N5/c51-50(52,53)38-29-42-48(58-46(33-21-9-3-10-22-33)45(55-42)32-19-7-2-8-20-32)43-37-27-15-16-28-39(37)54-47(44(38)43)36-26-14-13-25-35(36)41-30-40(31-17-5-1-6-18-31)56-49(57-41)34-23-11-4-12-24-34/h1-30H
• InChIKey: IGKAWLXZNWYHRL-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.82
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine?

The IUPAC name of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine (CID 167064149) is 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine.

What is the SMILES notation for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine?

The canonical SMILES for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine is FC(F)(F)c1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccccc1-c1cc(-c3ccccc3)nc(-c3ccccc3)n1)nc1ccccc12.

What is the InChIKey of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine?

The InChIKey is IGKAWLXZNWYHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F3N5/c51-50(52,53)38-29-42-48(58-46(33-21-9-3-10-22-33)45(55-42)32-19-7-2-8-20-32)43-37-27-15-16-28-39(37)54-47(44(38)43)36-26-14-13-25-35(36)41-30-40(31-17-5-1-6-18-31)56-49(57-41)34-23-11-4-12-24-34/h1-30H.

What are the key properties of 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine?

7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine has a molecular weight of 757.82 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 167064149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).