8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C51H34N4 — CID 167328851

IUPAC8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)cc(-c4ccccc4)n4nc(-c6ccccc6)c(-c6ccccc6)c54)c3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-17-35(18-7-1)45-34-46(36-19-8-2-9-20-36)53-51(52-45)42-28-16-27-40(31-42)41-29-30-44-43(32-41)33-47(37-21-10-3-11-22-37)55-50(44)48(38-23-12-4-13-24-38)49(54-55)39-25-14-5-15-26-39/h1-34H
InChIKeyUFTHCZVEYGBUCB-UHFFFAOYSA-N
MW702.86 g/mol
LogP12.95
Rot. Bonds7

About 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328851) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328851
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)cc(-c4ccccc4)n4nc(-c6ccccc6)c(-c6ccccc6)c54)c3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-17-35(18-7-1)45-34-46(36-19-8-2-9-20-36)53-51(52-45)42-28-16-27-40(31-42)41-29-30-44-43(32-41)33-47(37-21-10-3-11-22-37)55-50(44)48(38-23-12-4-13-24-38)49(54-55)39-25-14-5-15-26-39/h1-34H
InChIKeyUFTHCZVEYGBUCB-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

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
8-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328661
1,2,5-triphenyl-8-[3-[2-phenyl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 167328696
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
8-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328822
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328851) is 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)cc(-c4ccccc4)n4nc(-c6ccccc6)c(-c6ccccc6)c54)c3)n2)cc1.
What is the InChIKey of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is UFTHCZVEYGBUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-6-17-35(18-7-1)45-34-46(36-19-8-2-9-20-36)53-51(52-45)42-28-16-27-40(31-42)41-29-30-44-43(32-41)33-47(37-21-10-3-11-22-37)55-50(44)48(38-23-12-4-13-24-38)49(54-55)39-25-14-5-15-26-39/h1-34H.
What are the key properties of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
8-[3-(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 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).