7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine

C40H19F8N3 — CID 167064162

About 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine

7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine (PubChem CID 167064162) has the molecular formula C40H19F8N3 and a molecular weight of 693.60 g/mol. Its IUPAC name is 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine.

Molecular Properties

• Compound Name: 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine
• PubChem CID: 167064162
• Molecular Formula: C40H19F8N3
• Molecular Weight: 693.60 g/mol
• Exact Mass: 693.15
• IUPAC Name: 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine
• SMILES: Fc1c(F)c(F)c(-c2ccc(-c3nc4ccccc4c4c3c(C(F)(F)F)cc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(F)c1F
• InChI: InChI=1S/C40H19F8N3/c41-31-28(32(42)34(44)35(45)33(31)43)20-15-17-23(18-16-20)36-30-25(40(46,47)48)19-27-39(29(30)24-13-7-8-14-26(24)49-36)51-38(22-11-5-2-6-12-22)37(50-27)21-9-3-1-4-10-21/h1-19H
• InChIKey: LOBNGPHHLBQZMM-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.60
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine?

The IUPAC name of 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine (CID 167064162) is 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine.

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

The canonical SMILES for 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine is Fc1c(F)c(F)c(-c2ccc(-c3nc4ccccc4c4c3c(C(F)(F)F)cc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(F)c1F.

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

The InChIKey is LOBNGPHHLBQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F8N3/c41-31-28(32(42)34(44)35(45)33(31)43)20-15-17-23(18-16-20)36-30-25(40(46,47)48)19-27-39(29(30)24-13-7-8-14-26(24)49-36)51-38(22-11-5-2-6-12-22)37(50-27)21-9-3-1-4-10-21/h1-19H.

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

7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine has a molecular weight of 693.60 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 167064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).