4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

C41H20F3N5 — CID 167063988

About 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (PubChem CID 167063988) has the molecular formula C41H20F3N5 and a molecular weight of 639.64 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• PubChem CID: 167063988
• Molecular Formula: C41H20F3N5
• Molecular Weight: 639.64 g/mol
• Exact Mass: 639.17
• IUPAC Name: 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3ccc4c(-c5cccc(-c6cc(F)c(F)c(F)c6)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C41H20F3N5/c42-32-19-29(20-33(43)37(32)44)27-4-3-5-28(18-27)38-31-16-17-35-41(36(31)30-6-1-2-7-34(30)47-38)49-40(26-14-10-24(22-46)11-15-26)39(48-35)25-12-8-23(21-45)9-13-25/h1-20H
• InChIKey: OZXLGUHKPSGCMD-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The IUPAC name of 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (CID 167063988) is 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

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

The canonical SMILES for 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is N#Cc1ccc(-c2nc3ccc4c(-c5cccc(-c6cc(F)c(F)c(F)c6)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

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

The InChIKey is OZXLGUHKPSGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20F3N5/c42-32-19-29(20-33(43)37(32)44)27-4-3-5-28(18-27)38-31-16-17-35-41(36(31)30-6-1-2-7-34(30)47-38)49-40(26-14-10-24(22-46)11-15-26)39(48-35)25-12-8-23(21-45)9-13-25/h1-20H.

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

4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile has a molecular weight of 639.64 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is sourced from PubChem (CID 167063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).