6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

C32H25N3S — CID 58068943

IUPAC6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC(C)(C)c1cn2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc2c2ccccc12
InChIInChI=1S/C32H25N3S/c1-32(2,3)27-19-35-30(33-34-31(35)26-11-5-4-9-23(26)27)21-17-15-20(16-18-21)22-12-8-13-25-24-10-6-7-14-28(24)36-29(22)25/h4-19H,1-3H3
InChIKeyLCIQBHGXAXQZFB-UHFFFAOYSA-N
MW483.64 g/mol
LogP8.88
Rot. Bonds2

About 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068943) has the molecular formula C32H25N3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068943
Molecular FormulaC32H25N3S
Molecular Weight483.64 g/mol
Exact Mass483.18
IUPAC Name6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCC(C)(C)c1cn2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc2c2ccccc12
InChIInChI=1S/C32H25N3S/c1-32(2,3)27-19-35-30(33-34-31(35)26-11-5-4-9-23(26)27)21-17-15-20(16-18-21)22-12-8-13-25-24-10-6-7-14-28(24)36-29(22)25/h4-19H,1-3H3
InChIKeyLCIQBHGXAXQZFB-UHFFFAOYSA-N
XLogP8.88
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-dibenzothiophen-4-ylphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068750
3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58069029
3-(4-dibenzothiophen-4-ylphenyl)-9-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068625
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068572
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-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
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
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine;3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 158714430
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068943) is 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is CC(C)(C)c1cn2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nnc2c2ccccc12.
What is the InChIKey of 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is LCIQBHGXAXQZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3S/c1-32(2,3)27-19-35-30(33-34-31(35)26-11-5-4-9-23(26)27)21-17-15-20(16-18-21)22-12-8-13-25-24-10-6-7-14-28(24)36-29(22)25/h4-19H,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 483.64 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).