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

C51H32N4S — CID 164927995

IUPAC2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(34-17-6-2-7-18-34)49(54-55(45)50)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H
InChIKeyTXLJXDCAQPWNCM-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.65
Rot. Bonds6

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

2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927995) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927995
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(34-17-6-2-7-18-34)49(54-55(45)50)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H
InChIKeyTXLJXDCAQPWNCM-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

2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928167
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
5-[4-(2-dibenzothiophen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928247
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
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
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
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927995) is 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is TXLJXDCAQPWNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-15-33(16-5-1)45-30-36-21-10-11-24-40(36)50-48(34-17-6-2-7-18-34)49(54-55(45)50)39-23-14-22-37(29-39)43-32-44(53-51(52-43)35-19-8-3-9-20-35)38-27-28-42-41-25-12-13-26-46(41)56-47(42)31-38/h1-32H.
What are the key properties of 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-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 2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).