4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

C43H20F4N6 — CID 165033046

About 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 165033046) has the molecular formula C43H20F4N6 and a molecular weight of 696.67 g/mol. Its IUPAC name is 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 165033046
• Molecular Formula: C43H20F4N6
• Molecular Weight: 696.67 g/mol
• Exact Mass: 696.17
• IUPAC Name: 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccccc5-c5c(F)c(F)c(C#N)c(F)c5F)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C43H20F4N6/c1-22-19-32-43(53-41(24-13-11-23(20-48)12-14-24)40(52-32)25-15-17-26(50-2)18-16-25)34-29-9-5-6-10-31(29)51-42(33(22)34)28-8-4-3-7-27(28)35-38(46)36(44)30(21-49)37(45)39(35)47/h3-19H,1H3
• InChIKey: PZEYOBMPFICCMK-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 90.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.67
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 165033046) is 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

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

The canonical SMILES for 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is [C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccccc5-c5c(F)c(F)c(C#N)c(F)c5F)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is PZEYOBMPFICCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20F4N6/c1-22-19-32-43(53-41(24-13-11-23(20-48)12-14-24)40(52-32)25-15-17-26(50-2)18-16-25)34-29-9-5-6-10-31(29)51-42(33(22)34)28-8-4-3-7-27(28)35-38(46)36(44)30(21-49)37(45)39(35)47/h3-19H,1H3.

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

4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 696.67 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 165033046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).