2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile

C42H17F5N6 — CID 167064179

IUPAC2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccc(-c6c(F)c(F)c(F)c(F)c6F)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H17F5N6/c43-33-31(34(44)36(46)37(47)35(33)45)23-13-15-24(16-14-23)38-29-17-27(20-50)41-42(32(29)28-3-1-2-4-30(28)51-38)53-40(26-11-7-22(19-49)8-12-26)39(52-41)25-9-5-21(18-48)6-10-25/h1-17H
InChIKeyOGNAAUBDKKLWGE-UHFFFAOYSA-N
MW700.63 g/mol
LogP10.31
Rot. Bonds4

About 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile

2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile (PubChem CID 167064179) has the molecular formula C42H17F5N6 and a molecular weight of 700.63 g/mol. Its IUPAC name is 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile.

Molecular Properties

Compound Name2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
PubChem CID167064179
Molecular FormulaC42H17F5N6
Molecular Weight700.63 g/mol
Exact Mass700.14
IUPAC Name2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccc(-c6c(F)c(F)c(F)c(F)c6F)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C42H17F5N6/c43-33-31(34(44)36(46)37(47)35(33)45)23-13-15-24(16-14-23)38-29-17-27(20-50)41-42(32(29)28-3-1-2-4-30(28)51-38)53-40(26-11-7-22(19-49)8-12-26)39(52-41)25-9-5-21(18-48)6-10-25/h1-17H
InChIKeyOGNAAUBDKKLWGE-UHFFFAOYSA-N
XLogP10.31
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.63
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2,3-bis(4-cyanophenyl)-7-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167063903
4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064277
2,3-diphenyl-7-[4-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167063941
7-(3-cyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064080
2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064099
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
CID 167064325
3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 165030114
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164994853
5-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
CID 165383229
7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
CID 167064086

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The IUPAC name of 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile (CID 167064179) is 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile.
What is the SMILES notation for 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The canonical SMILES for 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile is N#Cc1ccc(-c2nc3c(C#N)cc4c(-c5ccc(-c6c(F)c(F)c(F)c(F)c6F)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
The InChIKey is OGNAAUBDKKLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H17F5N6/c43-33-31(34(44)36(46)37(47)35(33)45)23-13-15-24(16-14-23)38-29-17-27(20-50)41-42(32(29)28-3-1-2-4-30(28)51-38)53-40(26-11-7-22(19-49)8-12-26)39(52-41)25-9-5-21(18-48)6-10-25/h1-17H.
What are the key properties of 2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile?
2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-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)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile is sourced from PubChem (CID 167064179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).