5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

C57H36N4S — CID 164927765

IUPAC5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-4-15-39(16-5-1)54-55(40-17-6-2-7-18-40)60-61-51(35-43-21-10-11-24-46(43)56(54)61)45-23-14-22-44(33-45)50-36-49(58-57(59-50)41-19-8-3-9-20-41)38-29-27-37(28-30-38)42-31-32-53-48(34-42)47-25-12-13-26-52(47)62-53/h1-36H
InChIKeyQRZQLNDISHKRQD-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.31
Rot. Bonds7

About 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927765) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927765
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-4-15-39(16-5-1)54-55(40-17-6-2-7-18-40)60-61-51(35-43-21-10-11-24-46(43)56(54)61)45-23-14-22-44(33-45)50-36-49(58-57(59-50)41-19-8-3-9-20-41)38-29-27-37(28-30-38)42-31-32-53-48(34-42)47-25-12-13-26-52(47)62-53/h1-36H
InChIKeyQRZQLNDISHKRQD-UHFFFAOYSA-N
XLogP15.31
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928167
2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927995
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928247
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927765) is 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1.
What is the InChIKey of 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is QRZQLNDISHKRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-4-15-39(16-5-1)54-55(40-17-6-2-7-18-40)60-61-51(35-43-21-10-11-24-46(43)56(54)61)45-23-14-22-44(33-45)50-36-49(58-57(59-50)41-19-8-3-9-20-41)38-29-27-37(28-30-38)42-31-32-53-48(34-42)47-25-12-13-26-52(47)62-53/h1-36H.
What are the key properties of 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 809.01 g/mol, XLogP of 15.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).