2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile

C42H19F3N6 — CID 167063903

IUPAC2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccccc5-c5cc(F)c(F)c(F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H19F3N6/c43-33-18-27(19-34(44)37(33)45)29-5-1-2-6-30(29)41-32-17-28(22-48)40-42(36(32)31-7-3-4-8-35(31)49-41)51-39(26-15-11-24(21-47)12-16-26)38(50-40)25-13-9-23(20-46)10-14-25/h1-19H
InChIKeyANIQWWYYGUBYOQ-UHFFFAOYSA-N
MW664.65 g/mol
LogP10.03
Rot. Bonds4

About 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile

2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile (PubChem CID 167063903) has the molecular formula C42H19F3N6 and a molecular weight of 664.65 g/mol. Its IUPAC name is 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile.

Molecular Properties

Compound Name2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
PubChem CID167063903
Molecular FormulaC42H19F3N6
Molecular Weight664.65 g/mol
Exact Mass664.16
IUPAC Name2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccccc5-c5cc(F)c(F)c(F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H19F3N6/c43-33-18-27(19-34(44)37(33)45)29-5-1-2-6-30(29)41-32-17-28(22-48)40-42(36(32)31-7-3-4-8-35(31)49-41)51-39(26-15-11-24(21-47)12-16-26)38(50-40)25-13-9-23(20-46)10-14-25/h1-19H
InChIKeyANIQWWYYGUBYOQ-UHFFFAOYSA-N
XLogP10.03
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3-diphenyl-7-[4-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167063941
2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064179
4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064009
4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167063988
2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 164767970
4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
CID 167064325
7-(3-cyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064080
5-[2-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]benzene-1,3-dicarbonitrile
CID 164767919
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064200
4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 167064208

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The IUPAC name of 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile (CID 167063903) is 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile.
What is the SMILES notation for 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The canonical SMILES for 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile is N#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccccc5-c5cc(F)c(F)c(F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The InChIKey is ANIQWWYYGUBYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H19F3N6/c43-33-18-27(19-34(44)37(33)45)29-5-1-2-6-30(29)41-32-17-28(22-48)40-42(36(32)31-7-3-4-8-35(31)49-41)51-39(26-15-11-24(21-47)12-16-26)38(50-40)25-13-9-23(20-46)10-14-25/h1-19H.
What are the key properties of 2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile has a molecular weight of 664.65 g/mol, XLogP of 10.03, 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)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile is sourced from PubChem (CID 167063903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).