5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

C51H32N4S — CID 164928247

IUPAC5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)42-32-43(53-51(52-42)41-24-14-26-46-48(41)40-23-12-13-25-45(40)56-46)34-27-29-35(30-28-34)44-31-38-21-10-11-22-39(38)50-47(36-17-6-2-7-18-36)49(54-55(44)50)37-19-8-3-9-20-37/h1-32H
InChIKeyWQGSVENXSSDQPG-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.65
Rot. Bonds6

About 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164928247) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164928247
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)42-32-43(53-51(52-42)41-24-14-26-46-48(41)40-23-12-13-25-45(40)56-46)34-27-29-35(30-28-34)44-31-38-21-10-11-22-39(38)50-47(36-17-6-2-7-18-36)49(54-55(44)50)37-19-8-3-9-20-37/h1-32H
InChIKeyWQGSVENXSSDQPG-UHFFFAOYSA-N
XLogP13.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927797
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927995
2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928167
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928270
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928011
(Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine
CID 176799004

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (CID 164928247) is 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is WQGSVENXSSDQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-15-33(16-5-1)42-32-43(53-51(52-42)41-24-14-26-46-48(41)40-23-12-13-25-45(40)56-46)34-27-29-35(30-28-34)44-31-38-21-10-11-22-39(38)50-47(36-17-6-2-7-18-36)49(54-55(44)50)37-19-8-3-9-20-37/h1-32H.
What are the key properties of 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 732.91 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).