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

C57H36N4O — CID 155158955

IUPAC6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-16-37(17-5-1)49-36-58-61-54(40-18-6-2-7-19-40)53(46-25-10-11-26-47(46)55(49)61)39-32-30-38(31-33-39)50-35-51(60-57(59-50)41-20-8-3-9-21-41)43-23-14-22-42(34-43)44-27-15-28-48-45-24-12-13-29-52(45)62-56(44)48/h1-36H
InChIKeyBGQAAPNXEGLUMH-UHFFFAOYSA-N
MW792.94 g/mol
LogP14.85
Rot. Bonds7

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

6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 155158955) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID155158955
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C57H36N4O/c1-4-16-37(17-5-1)49-36-58-61-54(40-18-6-2-7-19-40)53(46-25-10-11-26-47(46)55(49)61)39-32-30-38(31-33-39)50-35-51(60-57(59-50)41-20-8-3-9-21-41)43-23-14-22-42(34-43)44-27-15-28-48-45-24-12-13-29-52(45)62-56(44)48/h1-36H
InChIKeyBGQAAPNXEGLUMH-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

1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159633
6-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 158303621
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
1,5-diphenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155158969
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155029490
5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline
CID 155029600
2-dibenzofuran-4-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 130465872
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 154613978
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
4-[3-dibenzofuran-4-yl-5-(2-dibenzofuran-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583012
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 158511636

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 155158955) is 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is BGQAAPNXEGLUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)49-36-58-61-54(40-18-6-2-7-19-40)53(46-25-10-11-26-47(46)55(49)61)39-32-30-38(31-33-39)50-35-51(60-57(59-50)41-20-8-3-9-21-41)43-23-14-22-42(34-43)44-27-15-28-48-45-24-12-13-29-52(45)62-56(44)48/h1-36H.
What are the key properties of 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
6-[4-[6-(3-dibenzofuran-4-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 6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155158955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).