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

C57H36N4O — CID 164927787

IUPAC2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-15-39(16-5-1)51-35-43-21-10-11-24-46(43)56-54(40-17-6-2-7-18-40)55(60-61(51)56)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
InChIKeyATJUVRCYHQVPSD-UHFFFAOYSA-N
MW792.94 g/mol
LogP14.85
Rot. Bonds7

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

2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927787) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927787
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-15-39(16-5-1)51-35-43-21-10-11-24-46(43)56-54(40-17-6-2-7-18-40)55(60-61(51)56)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
InChIKeyATJUVRCYHQVPSD-UHFFFAOYSA-N
XLogP14.85
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927970
1-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927974
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
5-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928282
1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 163668160
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928011
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-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927787) is 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is ATJUVRCYHQVPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-15-39(16-5-1)51-35-43-21-10-11-24-46(43)56-54(40-17-6-2-7-18-40)55(60-61(51)56)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 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 792.94 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).