4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile

C32H18N4S — CID 165383096

IUPAC4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nsnc5c34)cc2)cc1
InChIInChI=1S/C32H18N4S/c33-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-14-15-26-29(18-25)34-31(24-4-2-1-3-5-24)27-16-17-28-32(30(26)27)36-37-35-28/h1-18H
InChIKeyXONKRSPLDXQJSW-UHFFFAOYSA-N
MW490.59 g/mol
LogP8.27
Rot. Bonds3

About 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile

4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile (PubChem CID 165383096) has the molecular formula C32H18N4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile
PubChem CID165383096
Molecular FormulaC32H18N4S
Molecular Weight490.59 g/mol
Exact Mass490.13
IUPAC Name4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nsnc5c34)cc2)cc1
InChIInChI=1S/C32H18N4S/c33-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-14-15-26-29(18-25)34-31(24-4-2-1-3-5-24)27-16-17-28-32(30(26)27)36-37-35-28/h1-18H
InChIKeyXONKRSPLDXQJSW-UHFFFAOYSA-N
XLogP8.27
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383402
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 167539265
6-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165382853
9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383129
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165382951
4-[6-(4-cyanophenyl)-4-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl]-2,3,5,6-tetrafluorobenzonitrile
CID 165382897
5-[4-[9-(2-cyanophenyl)-[1,2,5]thiadiazolo[3,4-k]phenanthridin-6-yl]phenyl]-2,4,6-trifluorobenzene-1,3-dicarbonitrile
CID 165382911
9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383334
9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165382902
4-[9-(3-cyanophenyl)-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl]-2,3,5,6-tetrafluorobenzonitrile
CID 165382884
6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383295
6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383072

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile (CID 165383096) is 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nsnc5c34)cc2)cc1.
What is the InChIKey of 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile?
The InChIKey is XONKRSPLDXQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4S/c33-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-14-15-26-29(18-25)34-31(24-4-2-1-3-5-24)27-16-17-28-32(30(26)27)36-37-35-28/h1-18H.
What are the key properties of 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile?
4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile has a molecular weight of 490.59 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 165383096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).