4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline

C69H47N5 — CID 153458016

About 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline

4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline (PubChem CID 153458016) has the molecular formula C69H47N5 and a molecular weight of 946.17 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline
• PubChem CID: 153458016
• Molecular Formula: C69H47N5
• Molecular Weight: 946.17 g/mol
• Exact Mass: 945.38
• IUPAC Name: 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4ncc(-c5ccccc5-c5cc(-c6ccccc6-c6cnn(-c7ccccc7)c6)cc(-c6ccccc6-c6cnn(-c7ccccc7)c6)c5)c5ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C69H47N5/c1-4-19-48(20-5-1)49-35-37-50(38-36-49)51-21-18-22-52(39-51)69-67-34-17-16-33-66(67)68(45-70-69)65-32-15-14-29-62(65)55-41-53(60-27-10-12-30-63(60)56-43-71-73(46-56)58-23-6-2-7-24-58)40-54(42-55)61-28-11-13-31-64(61)57-44-72-74(47-57)59-25-8-3-9-26-59/h1-47H
• InChIKey: ZFNGAIPMQRUWKW-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.17
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline?

The IUPAC name of 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline (CID 153458016) is 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline.

What is the SMILES notation for 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline?

The canonical SMILES for 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline is c1ccc(-c2ccc(-c3cccc(-c4ncc(-c5ccccc5-c5cc(-c6ccccc6-c6cnn(-c7ccccc7)c6)cc(-c6ccccc6-c6cnn(-c7ccccc7)c6)c5)c5ccccc45)c3)cc2)cc1.

What is the InChIKey of 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline?

The InChIKey is ZFNGAIPMQRUWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47N5/c1-4-19-48(20-5-1)49-35-37-50(38-36-49)51-21-18-22-52(39-51)69-67-34-17-16-33-66(67)68(45-70-69)65-32-15-14-29-62(65)55-41-53(60-27-10-12-30-63(60)56-43-71-73(46-56)58-23-6-2-7-24-58)40-54(42-55)61-28-11-13-31-64(61)57-44-72-74(47-57)59-25-8-3-9-26-59/h1-47H.

What are the key properties of 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline?

4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline has a molecular weight of 946.17 g/mol, XLogP of 17.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-1-[3-(4-phenylphenyl)phenyl]isoquinoline is sourced from PubChem (CID 153458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).