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

C63H41N5 — CID 167328561

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

9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328561) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 167328561
• Molecular Formula: C63H41N5
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.34
• IUPAC Name: 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c5c4)c3)n2)cc1
• InChI: InChI=1S/C63H41N5/c1-5-18-43(19-6-1)59-40-49-33-32-48(39-54(49)62-60(44-20-7-2-8-21-44)61(66-68(59)62)45-22-9-3-10-23-45)47-26-17-27-50(38-47)56-41-55(64-63(65-56)46-24-11-4-12-25-46)42-34-36-51(37-35-42)67-57-30-15-13-28-52(57)53-29-14-16-31-58(53)67/h1-41H
• InChIKey: FRAIATAIVKGQOI-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328561) is 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

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

The canonical SMILES for 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)c(-c7ccccc7)c6c5c4)c3)n2)cc1.

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

The InChIKey is FRAIATAIVKGQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5/c1-5-18-43(19-6-1)59-40-49-33-32-48(39-54(49)62-60(44-20-7-2-8-21-44)61(66-68(59)62)45-22-9-3-10-23-45)47-26-17-27-50(38-47)56-41-55(64-63(65-56)46-24-11-4-12-25-46)42-34-36-51(37-35-42)67-57-30-15-13-28-52(57)53-29-14-16-31-58(53)67/h1-41H.

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

9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 868.06 g/mol, XLogP of 16.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).