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

C57H36N4S — CID 164928167

IUPAC2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-4-15-38(16-5-1)49-36-50(59-57(58-49)41-29-27-37(28-30-41)42-31-32-48-47-25-12-13-26-52(47)62-53(48)35-42)44-22-14-23-45(33-44)55-54(40-19-8-3-9-20-40)56-46-24-11-10-21-43(46)34-51(61(56)60-55)39-17-6-2-7-18-39/h1-36H
InChIKeyJUEVKJJYRJWNFA-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.31
Rot. Bonds7

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

2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164928167) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164928167
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-4-15-38(16-5-1)49-36-50(59-57(58-49)41-29-27-37(28-30-41)42-31-32-48-47-25-12-13-26-52(47)62-53(48)35-42)44-22-14-23-45(33-44)55-54(40-19-8-3-9-20-40)56-46-24-11-10-21-43(46)34-51(61(56)60-55)39-17-6-2-7-18-39/h1-36H
InChIKeyJUEVKJJYRJWNFA-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

2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927995
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928247
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
2-[3-[2-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927970
2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927787
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164928167) is 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is JUEVKJJYRJWNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-4-15-38(16-5-1)49-36-50(59-57(58-49)41-29-27-37(28-30-41)42-31-32-48-47-25-12-13-26-52(47)62-53(48)35-42)44-22-14-23-45(33-44)55-54(40-19-8-3-9-20-40)56-46-24-11-10-21-43(46)34-51(61(56)60-55)39-17-6-2-7-18-39/h1-36H.
What are the key properties of 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-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 2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).