6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C62H40N6 — CID 155158489

About 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 155158489) has the molecular formula C62H40N6 and a molecular weight of 869.04 g/mol. Its IUPAC name is 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 155158489
• Molecular Formula: C62H40N6
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.33
• IUPAC Name: 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4c(-c5ccccc5)n5nc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C62H40N6/c1-5-20-41(21-6-1)56-57(42-22-7-2-8-23-42)66-68-58(43-24-9-3-10-25-43)55(51-32-13-14-33-52(51)59(56)68)46-28-19-29-47(40-46)62-64-60(44-26-11-4-12-27-44)63-61(65-62)45-36-38-48(39-37-45)67-53-34-17-15-30-49(53)50-31-16-18-35-54(50)67/h1-40H
• InChIKey: LWFKYDAYCAORSP-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 155158489) is 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

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

The canonical SMILES for 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4c(-c5ccccc5)n5nc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?

The InChIKey is LWFKYDAYCAORSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-5-20-41(21-6-1)56-57(42-22-7-2-8-23-42)66-68-58(43-24-9-3-10-25-43)55(51-32-13-14-33-52(51)59(56)68)46-28-19-29-47(40-46)62-64-60(44-26-11-4-12-27-44)63-61(65-62)45-36-38-48(39-37-45)67-53-34-17-15-30-49(53)50-31-16-18-35-54(50)67/h1-40H.

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

6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 869.04 g/mol, XLogP of 15.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155158489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).