2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

C42H17F5N6 — CID 167064099

About 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (PubChem CID 167064099) has the molecular formula C42H17F5N6 and a molecular weight of 700.63 g/mol. Its IUPAC name is 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.

Molecular Properties

• Compound Name: 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
• PubChem CID: 167064099
• Molecular Formula: C42H17F5N6
• Molecular Weight: 700.63 g/mol
• Exact Mass: 700.14
• IUPAC Name: 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(C#N)c4c5ccccc5nc(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C42H17F5N6/c43-34-32(35(44)37(46)38(47)36(34)45)25-4-3-5-26(16-25)39-33-31(28-6-1-2-7-29(28)51-39)27(20-50)17-30-42(33)53-41(24-14-10-22(19-49)11-15-24)40(52-30)23-12-8-21(18-48)9-13-23/h1-17H
• InChIKey: LFTIBGOPUJIZEY-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 110.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.63
LogP ≤ 5	10.31
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The IUPAC name of 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (CID 167064099) is 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.

What is the SMILES notation for 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The canonical SMILES for 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is N#Cc1ccc(-c2nc3cc(C#N)c4c5ccccc5nc(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The InChIKey is LFTIBGOPUJIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H17F5N6/c43-34-32(35(44)37(46)38(47)36(34)45)25-4-3-5-26(16-25)39-33-31(28-6-1-2-7-29(28)51-39)27(20-50)17-30-42(33)53-41(24-14-10-22(19-49)11-15-24)40(52-30)23-12-8-21(18-48)9-13-23/h1-17H.

What are the key properties of 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile has a molecular weight of 700.63 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is sourced from PubChem (CID 167064099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).