3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

C30H21N3S — CID 58068867

IUPAC3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc(-c2nnc3c4ccccc4ccn23)c(C)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C30H21N3S/c1-18-17-26(30-32-31-29-21-9-4-3-8-20(21)14-15-33(29)30)19(2)16-25(18)24-12-7-11-23-22-10-5-6-13-27(22)34-28(23)24/h3-17H,1-2H3
InChIKeyUKLFAFVVSLVKOD-UHFFFAOYSA-N
MW455.59 g/mol
LogP8.20
Rot. Bonds2

About 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068867) has the molecular formula C30H21N3S and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068867
Molecular FormulaC30H21N3S
Molecular Weight455.59 g/mol
Exact Mass455.15
IUPAC Name3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCc1cc(-c2nnc3c4ccccc4ccn23)c(C)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C30H21N3S/c1-18-17-26(30-32-31-29-21-9-4-3-8-20(21)14-15-33(29)30)19(2)16-25(18)24-12-7-11-23-22-10-5-6-13-27(22)34-28(23)24/h3-17H,1-2H3
InChIKeyUKLFAFVVSLVKOD-UHFFFAOYSA-N
XLogP8.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
3-[4-(6-methyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068966
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
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
CID 89369534
3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 163630267
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068943
3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068522
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068867) is 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is Cc1cc(-c2nnc3c4ccccc4ccn23)c(C)cc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UKLFAFVVSLVKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3S/c1-18-17-26(30-32-31-29-21-9-4-3-8-20(21)14-15-33(29)30)19(2)16-25(18)24-12-7-11-23-22-10-5-6-13-27(22)34-28(23)24/h3-17H,1-2H3.
What are the key properties of 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 455.59 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).