1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline

C57H38N4 — CID 155159633

IUPAC1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)cc5)nc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C57H38N4/c1-5-15-39(16-6-1)40-25-27-41(28-26-40)42-29-31-44(32-30-42)52-37-53(60-57(59-52)48-21-11-4-12-22-48)45-33-35-46(36-34-45)54-49-23-13-14-24-50(49)56-51(43-17-7-2-8-18-43)38-58-61(56)55(54)47-19-9-3-10-20-47/h1-38H
InChIKeyMAMRYJGHPFCMAJ-UHFFFAOYSA-N
MW778.96 g/mol
LogP14.61
Rot. Bonds8

About 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline

1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 155159633) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID155159633
Molecular FormulaC57H38N4
Molecular Weight778.96 g/mol
Exact Mass778.31
IUPAC Name1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)cc5)nc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C57H38N4/c1-5-15-39(16-6-1)40-25-27-41(28-26-40)42-29-31-44(32-30-42)52-37-53(60-57(59-52)48-21-11-4-12-22-48)45-33-35-46(36-34-45)54-49-23-13-14-24-50(49)56-51(43-17-7-2-8-18-43)38-58-61(56)55(54)47-19-9-3-10-20-47/h1-38H
InChIKeyMAMRYJGHPFCMAJ-UHFFFAOYSA-N
XLogP14.61
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155029490
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
1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155029467
6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155158955
1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159569
1,5-diphenyl-6-(2-phenylquinazolin-4-yl)pyrazolo[5,1-a]isoquinoline
CID 155158470
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
CID 155159008
6-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155029700
2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 155159026
1,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
CID 155158465
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 159909070
1,5-diphenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 155029591

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 155159633) is 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)cc5)nc(-c5ccccc5)n4)cc3)cc2)cc1.
What is the InChIKey of 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is MAMRYJGHPFCMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-5-15-39(16-6-1)40-25-27-41(28-26-40)42-29-31-44(32-30-42)52-37-53(60-57(59-52)48-21-11-4-12-22-48)45-33-35-46(36-34-45)54-49-23-13-14-24-50(49)56-51(43-17-7-2-8-18-43)38-58-61(56)55(54)47-19-9-3-10-20-47/h1-38H.
What are the key properties of 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 778.96 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155159633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).