9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C51H34N4 — CID 167328582

IUPAC9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c5c4)cc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-16-36(17-7-1)45-34-46(37-18-8-2-9-19-37)53-51(52-45)41-28-26-35(27-29-41)42-30-31-43-33-47(38-20-10-3-11-21-38)55-50(44(43)32-42)48(39-22-12-4-13-23-39)49(54-55)40-24-14-5-15-25-40/h1-34H
InChIKeyVEXLQMUGPYNBMH-UHFFFAOYSA-N
MW702.86 g/mol
LogP12.95
Rot. Bonds7

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328582) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328582
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c5c4)cc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-16-36(17-7-1)45-34-46(37-18-8-2-9-19-37)53-51(52-45)41-28-26-35(27-29-41)42-30-31-43-33-47(38-20-10-3-11-21-38)55-50(44(43)32-42)48(39-22-12-4-13-23-39)49(54-55)40-24-14-5-15-25-40/h1-34H
InChIKeyVEXLQMUGPYNBMH-UHFFFAOYSA-N
XLogP12.95
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
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
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328562
9-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328756
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328561
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
10-[2-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]-6-phenylpyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164927837

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328582) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c5c4)cc3)n2)cc1.
What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is VEXLQMUGPYNBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-6-16-36(17-7-1)45-34-46(37-18-8-2-9-19-37)53-51(52-45)41-28-26-35(27-29-41)42-30-31-43-33-47(38-20-10-3-11-21-38)55-50(44(43)32-42)48(39-22-12-4-13-23-39)49(54-55)40-24-14-5-15-25-40/h1-34H.
What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 702.86 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).