4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

C41H18F5N5 — CID 167064277

About 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile

4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (PubChem CID 167064277) has the molecular formula C41H18F5N5 and a molecular weight of 675.62 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• PubChem CID: 167064277
• Molecular Formula: C41H18F5N5
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.15
• IUPAC Name: 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3ccc4c(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C41H18F5N5/c42-33-31(34(43)36(45)37(46)35(33)44)25-4-3-5-26(18-25)38-28-16-17-30-41(32(28)27-6-1-2-7-29(27)49-38)51-40(24-14-10-22(20-48)11-15-24)39(50-30)23-12-8-21(19-47)9-13-23/h1-18H
• InChIKey: PMWFUEYIDSPQKQ-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The IUPAC name of 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile (CID 167064277) is 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile.

What is the SMILES notation for 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The canonical SMILES for 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is N#Cc1ccc(-c2nc3ccc4c(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

The InChIKey is PMWFUEYIDSPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F5N5/c42-33-31(34(43)36(45)37(46)35(33)44)25-4-3-5-26(18-25)38-28-16-17-30-41(32(28)27-6-1-2-7-29(27)49-38)51-40(24-14-10-22(20-48)11-15-24)39(50-30)23-12-8-21(19-47)9-13-23/h1-18H.

What are the key properties of 4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile?

4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile has a molecular weight of 675.62 g/mol, XLogP of 10.44, 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-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile is sourced from PubChem (CID 167064277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).