1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline

C62H41N5 — CID 155158485

About 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline

1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 155158485) has the molecular formula C62H41N5 and a molecular weight of 856.04 g/mol. Its IUPAC name is 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
• PubChem CID: 155158485
• Molecular Formula: C62H41N5
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.34
• IUPAC Name: 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6c(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c7ccccc67)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C62H41N5/c1-6-18-42(19-7-1)43-32-38-51(39-33-43)61-63-60(50-26-14-5-15-27-50)64-62(65-61)52-40-34-45(35-41-52)44-30-36-47(37-31-44)55-53-28-16-17-29-54(53)59-56(46-20-8-2-9-21-46)57(48-22-10-3-11-23-48)66-67(59)58(55)49-24-12-4-13-25-49/h1-41H
• InChIKey: MXWCLLMLDMAJFK-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline?

The IUPAC name of 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 155158485) is 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6c(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c7ccccc67)cc5)cc4)n3)cc2)cc1.

What is the InChIKey of 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline?

The InChIKey is MXWCLLMLDMAJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N5/c1-6-18-42(19-7-1)43-32-38-51(39-33-43)61-63-60(50-26-14-5-15-27-50)64-62(65-61)52-40-34-45(35-41-52)44-30-36-47(37-31-44)55-53-28-16-17-29-54(53)59-56(46-20-8-2-9-21-46)57(48-22-10-3-11-23-48)66-67(59)58(55)49-24-12-4-13-25-49/h1-41H.

What are the key properties of 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline?

1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 856.04 g/mol, XLogP of 15.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).