1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

C57H35N7 — CID 118582385

About 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 118582385) has the molecular formula C57H35N7 and a molecular weight of 817.96 g/mol. Its IUPAC name is 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• PubChem CID: 118582385
• Molecular Formula: C57H35N7
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.30
• IUPAC Name: 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• SMILES: c1ccc2cc(-c3cc(-c4cc5ccccc5cn4)cc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)c3)ncc2c1
• InChI: InChI=1S/C57H35N7/c1-3-13-44-34-60-51(32-42(44)11-1)46-29-47(52-33-43-12-2-4-14-45(43)35-61-52)31-48(30-46)57-63-55(40-21-17-38(18-22-40)53-49-15-7-5-9-36(49)25-27-58-53)62-56(64-57)41-23-19-39(20-24-41)54-50-16-8-6-10-37(50)26-28-59-54/h1-35H
• InChIKey: APECONUOQODTPX-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 118582385) is 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

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

The canonical SMILES for 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc2cc(-c3cc(-c4cc5ccccc5cn4)cc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)c3)ncc2c1.

What is the InChIKey of 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The InChIKey is APECONUOQODTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7/c1-3-13-44-34-60-51(32-42(44)11-1)46-29-47(52-33-43-12-2-4-14-45(43)35-61-52)31-48(30-46)57-63-55(40-21-17-38(18-22-40)53-49-15-7-5-9-36(49)25-27-58-53)62-56(64-57)41-23-19-39(20-24-41)54-50-16-8-6-10-37(50)26-28-59-54/h1-35H.

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

1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 817.96 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3,5-di(isoquinolin-3-yl)phenyl]-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 118582385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).