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

C56H35N5S — CID 164927797

IUPAC2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C56H35N5S/c1-4-15-37(16-5-1)47-35-43-21-10-11-22-45(43)53-50(38-17-6-2-7-18-38)52(60-61(47)53)39-29-33-42(34-30-39)56-58-54(40-19-8-3-9-20-40)57-55(59-56)41-31-27-36(28-32-41)44-24-14-26-49-51(44)46-23-12-13-25-48(46)62-49/h1-35H
InChIKeyPIJMLJHKIZJINA-UHFFFAOYSA-N
MW810.00 g/mol
LogP14.71
Rot. Bonds7

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

2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927797) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927797
Molecular FormulaC56H35N5S
Molecular Weight810.00 g/mol
Exact Mass809.26
IUPAC Name2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C56H35N5S/c1-4-15-37(16-5-1)47-35-43-21-10-11-22-45(43)53-50(38-17-6-2-7-18-38)52(60-61(47)53)39-29-33-42(34-30-39)56-58-54(40-19-8-3-9-20-40)57-55(59-56)41-31-27-36(28-32-41)44-24-14-26-49-51(44)46-23-12-13-25-48(46)62-49/h1-35H
InChIKeyPIJMLJHKIZJINA-UHFFFAOYSA-N
XLogP14.71
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.00
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328823
1-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927872
(Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine
CID 176799004
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928213
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 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) is 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is PIJMLJHKIZJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5S/c1-4-15-37(16-5-1)47-35-43-21-10-11-22-45(43)53-50(38-17-6-2-7-18-38)52(60-61(47)53)39-29-33-42(34-30-39)56-58-54(40-19-8-3-9-20-40)57-55(59-56)41-31-27-36(28-32-41)44-24-14-26-49-51(44)46-23-12-13-25-48(46)62-49/h1-35H.
What are the key properties of 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 810.00 g/mol, XLogP of 14.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).