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

C51H32N4S — CID 164927872

IUPAC1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)43-32-44(53-51(52-43)39-27-28-47-42(30-39)41-25-12-13-26-46(41)56-47)37-22-14-23-38(29-37)48-49(35-19-8-3-9-20-35)54-55-45(34-17-6-2-7-18-34)31-36-21-10-11-24-40(36)50(48)55/h1-32H
InChIKeyDGTGJTRCZKVVGF-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.65
Rot. Bonds6

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

1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927872) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927872
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)43-32-44(53-51(52-43)39-27-28-47-42(30-39)41-25-12-13-26-46(41)56-47)37-22-14-23-38(29-37)48-49(35-19-8-3-9-20-35)54-55-45(34-17-6-2-7-18-34)31-36-21-10-11-24-40(36)50(48)55/h1-32H
InChIKeyDGTGJTRCZKVVGF-UHFFFAOYSA-N
XLogP13.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927995
2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928167
1-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927974
5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928247
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927869
1,5-diphenyl-2-[3-[6-phenyl-2-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928190
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927872) is 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is DGTGJTRCZKVVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-15-33(16-5-1)43-32-44(53-51(52-43)39-27-28-47-42(30-39)41-25-12-13-26-46(41)56-47)37-22-14-23-38(29-37)48-49(35-19-8-3-9-20-35)54-55-45(34-17-6-2-7-18-34)31-36-21-10-11-24-40(36)50(48)55/h1-32H.
What are the key properties of 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 732.91 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).