7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile

C40H19F5N4 — CID 167064086

About 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile

7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile (PubChem CID 167064086) has the molecular formula C40H19F5N4 and a molecular weight of 650.61 g/mol. Its IUPAC name is 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
• PubChem CID: 167064086
• Molecular Formula: C40H19F5N4
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.15
• IUPAC Name: 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
• SMILES: N#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1cccc(-c3c(F)c(F)c(F)c(F)c3F)c1)nc1ccccc12
• InChI: InChI=1S/C40H19F5N4/c41-32-30(33(42)35(44)36(45)34(32)43)23-14-9-15-24(18-23)37-29-25(20-46)19-28-40(31(29)26-16-7-8-17-27(26)47-37)49-39(22-12-5-2-6-13-22)38(48-28)21-10-3-1-4-11-21/h1-19H
• InChIKey: PZWUADPUJAXXQC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?

The IUPAC name of 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile (CID 167064086) is 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile.

What is the SMILES notation for 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?

The canonical SMILES for 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile is N#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1cccc(-c3c(F)c(F)c(F)c(F)c3F)c1)nc1ccccc12.

What is the InChIKey of 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?

The InChIKey is PZWUADPUJAXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F5N4/c41-32-30(33(42)35(44)36(45)34(32)43)23-14-9-15-24(18-23)37-29-25(20-46)19-28-40(31(29)26-16-7-8-17-27(26)47-37)49-39(22-12-5-2-6-13-22)38(48-28)21-10-3-1-4-11-21/h1-19H.

What are the key properties of 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?

7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile has a molecular weight of 650.61 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile is sourced from PubChem (CID 167064086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).