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

C57H36N4O — CID 164928011

IUPAC1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-15-38(16-5-1)49-36-50(39-29-27-37(28-30-39)46-24-14-25-48-47-23-12-13-26-52(47)62-56(46)48)59-57(58-49)43-33-31-41(32-34-43)53-54(42-19-8-3-9-20-42)60-61-51(40-17-6-2-7-18-40)35-44-21-10-11-22-45(44)55(53)61/h1-36H
InChIKeyCPTRXSRYKMNMAI-UHFFFAOYSA-N
MW792.94 g/mol
LogP14.85
Rot. Bonds7

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

1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164928011) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164928011
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-15-38(16-5-1)49-36-50(39-29-27-37(28-30-39)46-24-14-25-48-47-23-12-13-26-52(47)62-56(46)48)59-57(58-49)43-33-31-41(32-34-43)53-54(42-19-8-3-9-20-42)60-61-51(40-17-6-2-7-18-40)35-44-21-10-11-22-45(44)55(53)61/h1-36H
InChIKeyCPTRXSRYKMNMAI-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

1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
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-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
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-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928270
2-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928198
4-dibenzofuran-4-yl-6-phenyl-2-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164928011) is 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is CPTRXSRYKMNMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-15-38(16-5-1)49-36-50(39-29-27-37(28-30-39)46-24-14-25-48-47-23-12-13-26-52(47)62-56(46)48)59-57(58-49)43-33-31-41(32-34-43)53-54(42-19-8-3-9-20-42)60-61-51(40-17-6-2-7-18-40)35-44-21-10-11-22-45(44)55(53)61/h1-36H.
What are the key properties of 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-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 1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).