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

C51H32N4O — CID 164927902

IUPAC1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H32N4O/c1-4-15-34(16-5-1)44-31-38-21-10-11-22-39(38)50-47(49(54-55(44)50)36-17-6-2-7-18-36)35-29-27-33(28-30-35)42-32-43(53-51(52-42)37-19-8-3-9-20-37)40-24-14-26-46-48(40)41-23-12-13-25-45(41)56-46/h1-32H
InChIKeyZCDMQXVZUUIYEK-UHFFFAOYSA-N
MW716.84 g/mol
LogP13.18
Rot. Bonds6

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

1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927902) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927902
Molecular FormulaC51H32N4O
Molecular Weight716.84 g/mol
Exact Mass716.26
IUPAC Name1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H32N4O/c1-4-15-34(16-5-1)44-31-38-21-10-11-22-39(38)50-47(49(54-55(44)50)36-17-6-2-7-18-36)35-29-27-33(28-30-35)42-32-43(53-51(52-42)37-19-8-3-9-20-37)40-24-14-26-46-48(40)41-23-12-13-25-45(41)56-46/h1-32H
InChIKeyZCDMQXVZUUIYEK-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

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

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Related Compounds

1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928011
1-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 163668160
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-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927787
2-[3-[2-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927970
2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928270
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927902) is 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is ZCDMQXVZUUIYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-4-15-34(16-5-1)44-31-38-21-10-11-22-39(38)50-47(49(54-55(44)50)36-17-6-2-7-18-36)35-29-27-33(28-30-35)42-32-43(53-51(52-42)37-19-8-3-9-20-37)40-24-14-26-46-48(40)41-23-12-13-25-45(41)56-46/h1-32H.
What are the key properties of 1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[4-(6-dibenzofuran-1-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-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).