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

C57H35N5 — CID 177297009

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

3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline (PubChem CID 177297009) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline
• PubChem CID: 177297009
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4nc5c6ccccc6ccn5c4-c4ccccc4)c3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-17-37(18-4-1)52-51(58-56-42-23-8-7-16-36(42)32-33-62(52)56)39-21-15-22-40(34-39)54-59-53(38-19-5-2-6-20-38)60-55(61-54)41-30-31-46-45-26-11-14-29-49(45)57(50(46)35-41)47-27-12-9-24-43(47)44-25-10-13-28-48(44)57/h1-35H
• InChIKey: YZEFUTFBONPJCB-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline (CID 177297009) is 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline.

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

The canonical SMILES for 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4nc5c6ccccc6ccn5c4-c4ccccc4)c3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.

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

The InChIKey is YZEFUTFBONPJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-17-37(18-4-1)52-51(58-56-42-23-8-7-16-36(42)32-33-62(52)56)39-21-15-22-40(34-39)54-59-53(38-19-5-2-6-20-38)60-55(61-54)41-30-31-46-45-26-11-14-29-49(45)57(50(46)35-41)47-27-12-9-24-43(47)44-25-10-13-28-48(44)57/h1-35H.

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

3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline has a molecular weight of 789.94 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]imidazo[2,1-a]isoquinoline is sourced from PubChem (CID 177297009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).