4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

C49H25F6N5 — CID 167064009

About 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (PubChem CID 167064009) has the molecular formula C49H25F6N5 and a molecular weight of 797.76 g/mol. Its IUPAC name is 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• PubChem CID: 167064009
• Molecular Formula: C49H25F6N5
• Molecular Weight: 797.76 g/mol
• Exact Mass: 797.20
• IUPAC Name: 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5ccccc5-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C49H25F6N5/c50-48(51,52)34-22-33(23-35(24-34)49(53,54)55)36-10-4-5-11-37(36)45-40-25-39(30-8-2-1-3-9-30)46-47(42(40)38-12-6-7-13-41(38)58-45)60-44(32-20-16-29(27-57)17-21-32)43(59-46)31-18-14-28(26-56)15-19-31/h1-25H
• InChIKey: VSJJUVYHUNNFJV-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.76
LogP ≤ 5	13.45
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 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The IUPAC name of 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (CID 167064009) is 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

What is the SMILES notation for 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The canonical SMILES for 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is N#Cc1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5ccccc5-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The InChIKey is VSJJUVYHUNNFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F6N5/c50-48(51,52)34-22-33(23-35(24-34)49(53,54)55)36-10-4-5-11-37(36)45-40-25-39(30-8-2-1-3-9-30)46-47(42(40)38-12-6-7-13-41(38)58-45)60-44(32-20-16-29(27-57)17-21-32)43(59-46)31-18-14-28(26-56)15-19-31/h1-25H.

What are the key properties of 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile has a molecular weight of 797.76 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is sourced from PubChem (CID 167064009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).