10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C56H37N5 — CID 167328823

About 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328823) has the molecular formula C56H37N5 and a molecular weight of 779.95 g/mol. Its IUPAC name is 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 167328823
• Molecular Formula: C56H37N5
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.30
• IUPAC Name: 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c56)c4)c3)n2)cc1
• InChI: InChI=1S/C56H37N5/c1-6-19-38(20-7-1)49-37-46-32-18-34-48(50(46)53-51(39-21-8-2-9-22-39)52(60-61(49)53)40-23-10-3-11-24-40)45-31-16-29-43(35-45)44-30-17-33-47(36-44)56-58-54(41-25-12-4-13-26-41)57-55(59-56)42-27-14-5-15-28-42/h1-37H
• InChIKey: MMKYFZAFRBBPRJ-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The IUPAC name of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328823) is 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c56)c4)c3)n2)cc1.

What is the InChIKey of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The InChIKey is MMKYFZAFRBBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5/c1-6-19-38(20-7-1)49-37-46-32-18-34-48(50(46)53-51(39-21-8-2-9-22-39)52(60-61(49)53)40-23-10-3-11-24-40)45-31-16-29-43(35-45)44-30-17-33-47(36-44)56-58-54(41-25-12-4-13-26-41)57-55(59-56)42-27-14-5-15-28-42/h1-37H.

What are the key properties of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 779.95 g/mol, XLogP of 14.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).