1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline

C63H39N5 — CID 155159569

About 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline

1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 155159569) has the molecular formula C63H39N5 and a molecular weight of 866.04 g/mol. Its IUPAC name is 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
• PubChem CID: 155159569
• Molecular Formula: C63H39N5
• Molecular Weight: 866.04 g/mol
• Exact Mass: 865.32
• IUPAC Name: 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C63H39N5/c1-4-18-40(19-5-1)52-39-64-68-58(42-20-6-2-7-21-42)57(50-27-10-11-28-51(50)59(52)68)41-32-34-44(35-33-41)61-65-60(43-22-8-3-9-23-43)66-62(67-61)45-36-37-49-48-26-14-17-31-55(48)63(56(49)38-45)53-29-15-12-24-46(53)47-25-13-16-30-54(47)63/h1-39H
• InChIKey: FDRVOKOHVWLKSZ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.04
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?

The IUPAC name of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 155159569) is 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.

What is the InChIKey of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?

The InChIKey is FDRVOKOHVWLKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5/c1-4-18-40(19-5-1)52-39-64-68-58(42-20-6-2-7-21-42)57(50-27-10-11-28-51(50)59(52)68)41-32-34-44(35-33-41)61-65-60(43-22-8-3-9-23-43)66-62(67-61)45-36-37-49-48-26-14-17-31-55(48)63(56(49)38-45)53-29-15-12-24-46(53)47-25-13-16-30-54(47)63/h1-39H.

What are the key properties of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?

1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 866.04 g/mol, XLogP of 15.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155159569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).