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

C57H37N9 — CID 126730884

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 126730884) has the molecular formula C57H37N9 and a molecular weight of 847.99 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 126730884
• Molecular Formula: C57H37N9
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.32
• IUPAC Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1
• InChI: InChI=1S/C57H37N9/c1-5-17-40(18-6-1)52-61-53(41-19-7-2-8-20-41)64-56(63-52)46-33-44(34-47(35-46)57-65-54(42-21-9-3-10-22-42)62-55(66-57)43-23-11-4-12-24-43)38-27-29-39(30-28-38)45-36-50(48-25-13-15-31-58-48)60-51(37-45)49-26-14-16-32-59-49/h1-37H
• InChIKey: PMORWYKNLCTOLN-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 126730884) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1.

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

The InChIKey is PMORWYKNLCTOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N9/c1-5-17-40(18-6-1)52-61-53(41-19-7-2-8-20-41)64-56(63-52)46-33-44(34-47(35-46)57-65-54(42-21-9-3-10-22-42)62-55(66-57)43-23-11-4-12-24-43)38-27-29-39(30-28-38)45-36-50(48-25-13-15-31-58-48)60-51(37-45)49-26-14-16-32-59-49/h1-37H.

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 847.99 g/mol, XLogP of 12.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 126730884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).