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

C51H32N4O — CID 163668160

IUPAC1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C51H32N4O/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(49(54-55(45)50)34-17-6-2-7-18-34)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H
InChIKeyJAFWMQGULSPCCS-UHFFFAOYSA-N
MW716.84 g/mol
LogP13.18
Rot. Bonds6

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

1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 163668160) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID163668160
Molecular FormulaC51H32N4O
Molecular Weight716.84 g/mol
Exact Mass716.26
IUPAC Name1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C51H32N4O/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(49(54-55(45)50)34-17-6-2-7-18-34)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H
InChIKeyJAFWMQGULSPCCS-UHFFFAOYSA-N
XLogP13.18
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928282
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
1-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927974
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
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 163668160) is 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is JAFWMQGULSPCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(49(54-55(45)50)34-17-6-2-7-18-34)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H.
What are the key properties of 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 716.84 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 163668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).