4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

C48H22F4N6 — CID 167064208

About 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 167064208) has the molecular formula C48H22F4N6 and a molecular weight of 758.74 g/mol. Its IUPAC name is 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 167064208
• Molecular Formula: C48H22F4N6
• Molecular Weight: 758.74 g/mol
• Exact Mass: 758.18
• IUPAC Name: 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccccc5-c5c(F)c(F)c(C#N)c(F)c5F)c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C48H22F4N6/c49-41-35(25-55)42(50)44(52)39(43(41)51)31-10-4-5-11-32(31)47-40-38(33-12-6-7-13-36(33)56-47)34(28-8-2-1-3-9-28)22-37-48(40)58-46(30-20-16-27(24-54)17-21-30)45(57-37)29-18-14-26(23-53)15-19-29/h1-22H
• InChIKey: YXCATPUECVBRIX-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 110.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.74
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 167064208) is 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccccc5-c5c(F)c(F)c(C#N)c(F)c5F)c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is YXCATPUECVBRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22F4N6/c49-41-35(25-55)42(50)44(52)39(43(41)51)31-10-4-5-11-32(31)47-40-38(33-12-6-7-13-36(33)56-47)34(28-8-2-1-3-9-28)22-37-48(40)58-46(30-20-16-27(24-54)17-21-30)45(57-37)29-18-14-26(23-53)15-19-29/h1-22H.

What are the key properties of 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?

4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 758.74 g/mol, XLogP of 11.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 167064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).