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

C38H23N3S — CID 58069029

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

3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58069029) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

• Compound Name: 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
• PubChem CID: 58069029
• Molecular Formula: C38H23N3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline
• SMILES: c1ccc2c(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cccc2c1
• InChI: InChI=1S/C38H23N3S/c1-2-11-27-24(9-1)10-7-16-29(27)34-23-41-37(39-40-38(41)33-14-4-3-12-30(33)34)26-21-19-25(20-22-26)28-15-8-17-32-31-13-5-6-18-35(31)42-36(28)32/h1-23H
• InChIKey: KPAMEDZSWYSAMN-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline?

The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58069029) is 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline.

What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline?

The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc2c(-c3cn4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nnc4c4ccccc34)cccc2c1.

What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline?

The InChIKey is KPAMEDZSWYSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-11-27-24(9-1)10-7-16-29(27)34-23-41-37(39-40-38(41)33-14-4-3-12-30(33)34)26-21-19-25(20-22-26)28-15-8-17-32-31-13-5-6-18-35(31)42-36(28)32/h1-23H.

What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline?

3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 553.69 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-1-yl-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58069029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).