2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

C40H21F3N4 — CID 167064200

IUPAC2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
SMILESN#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c(-c3cccc(-c4cc(F)c(F)c(F)c4)c3)nc3ccccc3c12
InChIInChI=1S/C40H21F3N4/c41-30-19-27(20-31(42)36(30)43)25-14-9-15-26(18-25)37-35-34(29-16-7-8-17-32(29)45-37)28(22-44)21-33-40(35)47-39(24-12-5-2-6-13-24)38(46-33)23-10-3-1-4-11-23/h1-21H
InChIKeyWKMGTOQITCWMNN-UHFFFAOYSA-N
MW614.63 g/mol
LogP10.29
Rot. Bonds4

About 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (PubChem CID 167064200) has the molecular formula C40H21F3N4 and a molecular weight of 614.63 g/mol. Its IUPAC name is 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.

Molecular Properties

Compound Name2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
PubChem CID167064200
Molecular FormulaC40H21F3N4
Molecular Weight614.63 g/mol
Exact Mass614.17
IUPAC Name2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
SMILESN#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c(-c3cccc(-c4cc(F)c(F)c(F)c4)c3)nc3ccccc3c12
InChIInChI=1S/C40H21F3N4/c41-30-19-27(20-31(42)36(30)43)25-14-9-15-26(18-25)37-35-34(29-16-7-8-17-32(29)45-37)28(22-44)21-33-40(35)47-39(24-12-5-2-6-13-24)38(46-33)23-10-3-1-4-11-23/h1-21H
InChIKeyWKMGTOQITCWMNN-UHFFFAOYSA-N
XLogP10.29
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
CID 167064086
2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064099
4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167063988
5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 167064151
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
2,3-diphenyl-7-[4-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167063941
2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 164767970
2,3,5-triphenyl-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine
CID 164767664
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
CID 167064229
5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile
CID 167063910
4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064277
6-methyl-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 165002252

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?
The IUPAC name of 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (CID 167064200) is 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.
What is the SMILES notation for 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?
The canonical SMILES for 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is N#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c(-c3cccc(-c4cc(F)c(F)c(F)c4)c3)nc3ccccc3c12.
What is the InChIKey of 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?
The InChIKey is WKMGTOQITCWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21F3N4/c41-30-19-27(20-31(42)36(30)43)25-14-9-15-26(18-25)37-35-34(29-16-7-8-17-32(29)45-37)28(22-44)21-33-40(35)47-39(24-12-5-2-6-13-24)38(46-33)23-10-3-1-4-11-23/h1-21H.
What are the key properties of 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?
2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile has a molecular weight of 614.63 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is sourced from PubChem (CID 167064200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).