4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C41H18F5N5 — CID 164767885

About 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 164767885) has the molecular formula C41H18F5N5 and a molecular weight of 675.62 g/mol. Its IUPAC name is 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• PubChem CID: 164767885
• Molecular Formula: C41H18F5N5
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.15
• IUPAC Name: 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3c(-c4c(F)c(F)c(F)c(F)c4F)cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C41H18F5N5/c1-48-25-17-15-24(16-18-25)38-39(23-13-11-21(20-47)12-14-23)51-41-30-26-9-5-6-10-29(26)49-37(22-7-3-2-4-8-22)27(30)19-28(40(41)50-38)31-32(42)34(44)36(46)35(45)33(31)43/h2-19H
• InChIKey: QYAWFKLHUQOFOD-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 164767885) is 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3c(-c4c(F)c(F)c(F)c(F)c4F)cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

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

The InChIKey is QYAWFKLHUQOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F5N5/c1-48-25-17-15-24(16-18-25)38-39(23-13-11-21(20-47)12-14-23)51-41-30-26-9-5-6-10-29(26)49-37(22-7-3-2-4-8-22)27(30)19-28(40(41)50-38)31-32(42)34(44)36(46)35(45)33(31)43/h2-19H.

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

4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 675.62 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 164767885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).