3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

C28H18BrN3 — CID 58068644

IUPAC3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESBrc1ccc(-c2nnc3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)cn23)cc1
InChIInChI=1S/C28H18BrN3/c29-23-16-14-22(15-17-23)27-30-31-28-25-9-5-4-8-24(25)26(18-32(27)28)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18H
InChIKeyPZUDEEYFGMGAAT-UHFFFAOYSA-N
MW476.38 g/mol
LogP7.65
Rot. Bonds3

About 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068644) has the molecular formula C28H18BrN3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068644
Molecular FormulaC28H18BrN3
Molecular Weight476.38 g/mol
Exact Mass475.07
IUPAC Name3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESBrc1ccc(-c2nnc3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)cn23)cc1
InChIInChI=1S/C28H18BrN3/c29-23-16-14-22(15-17-23)27-30-31-28-25-9-5-4-8-24(25)26(18-32(27)28)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18H
InChIKeyPZUDEEYFGMGAAT-UHFFFAOYSA-N
XLogP7.65
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068644) is 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is Brc1ccc(-c2nnc3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)cn23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is PZUDEEYFGMGAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrN3/c29-23-16-14-22(15-17-23)27-30-31-28-25-9-5-4-8-24(25)26(18-32(27)28)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-18H.
What are the key properties of 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 476.38 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).