3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C34H21N3S — CID 58068758

IUPAC3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccccc2-c2nnc3c4ccccc4ccn23)c1
InChIInChI=1S/C34H21N3S/c1-2-11-23-22(10-1)20-21-37-33(23)35-36-34(37)30-16-6-5-14-26(30)24-12-3-4-13-25(24)28-17-9-18-29-27-15-7-8-19-31(27)38-32(28)29/h1-21H
InChIKeyLCPSJMQNEMJQNQ-UHFFFAOYSA-N
MW503.63 g/mol
LogP9.25
Rot. Bonds3

About 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068758) has the molecular formula C34H21N3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068758
Molecular FormulaC34H21N3S
Molecular Weight503.63 g/mol
Exact Mass503.15
IUPAC Name3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccccc2-c2nnc3c4ccccc4ccn23)c1
InChIInChI=1S/C34H21N3S/c1-2-11-23-22(10-1)20-21-37-33(23)35-36-34(37)30-16-6-5-14-26(30)24-12-3-4-13-25(24)28-17-9-18-29-27-15-7-8-19-31(27)38-32(28)29/h1-21H
InChIKeyLCPSJMQNEMJQNQ-UHFFFAOYSA-N
XLogP9.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068867
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;dibenzothiophen-4-ylboronic acid;3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;methane
CID 162039158
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068966
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068943
2,5-bis(2-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332107
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 163630267
2-dibenzothiophen-4-ylaniline
CID 58050240
3-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(3-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;3-(4-dibenzothiophen-4-ylphenyl)-7-(4-phenylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 161245000

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068758) is 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccccc2-c2nnc3c4ccccc4ccn23)c1.
What is the InChIKey of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is LCPSJMQNEMJQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S/c1-2-11-23-22(10-1)20-21-37-33(23)35-36-34(37)30-16-6-5-14-26(30)24-12-3-4-13-25(24)28-17-9-18-29-27-15-7-8-19-31(27)38-32(28)29/h1-21H.
What are the key properties of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 503.63 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).