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

C59H37N5 — CID 58382613

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

1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 58382613) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline
• PubChem CID: 58382613
• Molecular Formula: C59H37N5
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.30
• IUPAC Name: 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline
• SMILES: c1ccc2cc(-c3nc(-c4cc(-c5ccc(-c6nccc7ccccc67)cc5)cc(-c5ccc(-c6nccc7ccccc67)cc5)c4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
• InChI: InChI=1S/C59H37N5/c1-3-13-46-33-48(27-21-38(46)9-1)57-62-58(49-28-22-39-10-2-4-14-47(39)34-49)64-59(63-57)52-36-50(40-17-23-44(24-18-40)55-53-15-7-5-11-42(53)29-31-60-55)35-51(37-52)41-19-25-45(26-20-41)56-54-16-8-6-12-43(54)30-32-61-56/h1-37H
• InChIKey: BENHJONEJAJEDJ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline (CID 58382613) is 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline.

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

The canonical SMILES for 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline is c1ccc2cc(-c3nc(-c4cc(-c5ccc(-c6nccc7ccccc67)cc5)cc(-c5ccc(-c6nccc7ccccc67)cc5)c4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.

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

The InChIKey is BENHJONEJAJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c1-3-13-46-33-48(27-21-38(46)9-1)57-62-58(49-28-22-39-10-2-4-14-47(39)34-49)64-59(63-57)52-36-50(40-17-23-44(24-18-40)55-53-15-7-5-11-42(53)29-31-60-55)35-51(37-52)41-19-25-45(26-20-41)56-54-16-8-6-12-43(54)30-32-61-56/h1-37H.

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

1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 815.98 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 58382613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).