9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C58H39N3 — CID 167328543

About 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328543) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 167328543
• Molecular Formula: C58H39N3
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.31
• IUPAC Name: 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)cc4)c3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H39N3/c1-6-17-42(18-7-1)53-37-51(38-54(59-53)43-19-8-2-9-20-43)48-28-16-27-47(35-48)40-29-31-41(32-30-40)49-33-34-50-39-55(44-21-10-3-11-22-44)61-58(52(50)36-49)56(45-23-12-4-13-24-45)57(60-61)46-25-14-5-15-26-46/h1-39H
• InChIKey: LRWFIECNVVIJNQ-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The IUPAC name of 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328543) is 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)cc4)c3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The InChIKey is LRWFIECNVVIJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-6-17-42(18-7-1)53-37-51(38-54(59-53)43-19-8-2-9-20-43)48-28-16-27-47(35-48)40-29-31-41(32-30-40)49-33-34-50-39-55(44-21-10-3-11-22-44)61-58(52(50)36-49)56(45-23-12-4-13-24-45)57(60-61)46-25-14-5-15-26-46/h1-39H.

What are the key properties of 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 777.97 g/mol, XLogP of 15.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).