1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline

C56H36N6 — CID 159179777

About 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline

1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline (PubChem CID 159179777) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline
• PubChem CID: 159179777
• Molecular Formula: C56H36N6
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.30
• IUPAC Name: 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7nccc8ccccc78)n6)nc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C56H36N6/c1-3-14-42(15-4-1)54-60-55(43-16-5-2-6-17-43)62-56(61-54)44-28-26-38(27-29-44)37-22-24-39(25-23-37)45-30-31-50(58-36-45)51-34-46(48-21-11-18-40-12-7-9-19-47(40)48)35-52(59-51)53-49-20-10-8-13-41(49)32-33-57-53/h1-36H
• InChIKey: KMSXCVJZTMDZRB-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The IUPAC name of 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline (CID 159179777) is 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline.

What is the SMILES notation for 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The canonical SMILES for 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7nccc8ccccc78)n6)nc5)cc4)cc3)n2)cc1.

What is the InChIKey of 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The InChIKey is KMSXCVJZTMDZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c1-3-14-42(15-4-1)54-60-55(43-16-5-2-6-17-43)62-56(61-54)44-28-26-38(27-29-44)37-22-24-39(25-23-37)45-30-31-50(58-36-45)51-34-46(48-21-11-18-40-12-7-9-19-47(40)48)35-52(59-51)53-49-20-10-8-13-41(49)32-33-57-53/h1-36H.

What are the key properties of 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline has a molecular weight of 792.95 g/mol, XLogP of 13.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 159179777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).