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

C57H38N4 — CID 155159008

IUPAC6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2ccc(-c3nn4c(-c5ccccc5)c(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c4c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C57H38N4/c1-6-18-39(19-7-1)40-30-36-45(37-31-40)54-53(43-22-10-3-11-23-43)56-49-29-17-16-28-48(49)52(55(61(56)60-54)46-24-12-4-13-25-46)44-34-32-42(33-35-44)51-38-50(41-20-8-2-9-21-41)58-57(59-51)47-26-14-5-15-27-47/h1-38H
InChIKeyKQPZZJKYNZDUCJ-UHFFFAOYSA-N
MW778.96 g/mol
LogP14.61
Rot. Bonds8

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

6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 155159008) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
PubChem CID155159008
Molecular FormulaC57H38N4
Molecular Weight778.96 g/mol
Exact Mass778.31
IUPAC Name6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2ccc(-c3nn4c(-c5ccccc5)c(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c4c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C57H38N4/c1-6-18-39(19-7-1)40-30-36-45(37-31-40)54-53(43-22-10-3-11-23-43)56-49-29-17-16-28-48(49)52(55(61(56)60-54)46-24-12-4-13-25-46)44-34-32-42(33-35-44)51-38-50(41-20-8-2-9-21-41)58-57(59-51)47-26-14-5-15-27-47/h1-38H
InChIKeyKQPZZJKYNZDUCJ-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-(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
1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155158485
1,2,5-triphenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159510
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155158471
1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159633
6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 155158489
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
6-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 155158480
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
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 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline (CID 155159008) is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline is c1ccc(-c2ccc(-c3nn4c(-c5ccccc5)c(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c4c3-c3ccccc3)cc2)cc1.
What is the InChIKey of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is KQPZZJKYNZDUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-6-18-39(19-7-1)40-30-36-45(37-31-40)54-53(43-22-10-3-11-23-43)56-49-29-17-16-28-48(49)52(55(61(56)60-54)46-24-12-4-13-25-46)44-34-32-42(33-35-44)51-38-50(41-20-8-2-9-21-41)58-57(59-51)47-26-14-5-15-27-47/h1-38H.
What are the key properties of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)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 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155159008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).