4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile

C40H24N4 — CID 167064325

IUPAC4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c3c2cc(-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C40H24N4/c41-25-26-20-22-30(23-21-26)36-33-24-32(27-12-4-1-5-13-27)39-40(35(33)31-18-10-11-19-34(31)42-36)44-38(29-16-8-3-9-17-29)37(43-39)28-14-6-2-7-15-28/h1-24H
InChIKeyDIZKEHOCNARXEK-UHFFFAOYSA-N
MW560.66 g/mol
LogP9.87
Rot. Bonds4

About 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile

4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile (PubChem CID 167064325) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
PubChem CID167064325
Molecular FormulaC40H24N4
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c3c2cc(-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C40H24N4/c41-25-26-20-22-30(23-21-26)36-33-24-32(27-12-4-1-5-13-27)39-40(35(33)31-18-10-11-19-34(31)42-36)44-38(29-16-8-3-9-17-29)37(43-39)28-14-6-2-7-15-28/h1-24H
InChIKeyDIZKEHOCNARXEK-UHFFFAOYSA-N
XLogP9.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767823
4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064009
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
2-[4-[4-(4-cyanophenyl)-[1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl]phenyl]benzene-1,3,5-tricarbonitrile
CID 165382782
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-triphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine
CID 164767937
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064179
7-(3-cyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064080
5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile
CID 167063910
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,7-tetraphenylpyrazino[2,3-k]phenanthridine
CID 164767859
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile?
The IUPAC name of 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile (CID 167064325) is 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile.
What is the SMILES notation for 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile?
The canonical SMILES for 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile is N#Cc1ccc(-c2nc3ccccc3c3c2cc(-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1.
What is the InChIKey of 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile?
The InChIKey is DIZKEHOCNARXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c41-25-26-20-22-30(23-21-26)36-33-24-32(27-12-4-1-5-13-27)39-40(35(33)31-18-10-11-19-34(31)42-36)44-38(29-16-8-3-9-17-29)37(43-39)28-14-6-2-7-15-28/h1-24H.
What are the key properties of 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile?
4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile has a molecular weight of 560.66 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile is sourced from PubChem (CID 167064325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).