2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline

C57H36N4 — CID 164927762

About 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline

2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 164927762) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
• PubChem CID: 164927762
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-17-37(18-5-1)51-36-52(59-57(58-51)43-31-32-49-47-29-13-12-27-45(47)46-28-14-15-30-48(46)50(49)34-43)41-24-16-25-42(33-41)54-55(39-21-8-3-9-22-39)60-61-53(38-19-6-2-7-20-38)35-40-23-10-11-26-44(40)56(54)61/h1-36H
• InChIKey: WSWOMILGGIZCEI-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline (CID 164927762) is 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

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

The canonical SMILES for 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline?

The InChIKey is WSWOMILGGIZCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-4-17-37(18-5-1)51-36-52(59-57(58-51)43-31-32-49-47-29-13-12-27-45(47)46-28-14-15-30-48(46)50(49)34-43)41-24-16-25-42(33-41)54-55(39-21-8-3-9-22-39)60-61-53(38-19-6-2-7-20-38)35-40-23-10-11-26-44(40)56(54)61/h1-36H.

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

2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 776.94 g/mol, XLogP of 14.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).