2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

C55H37N5 — CID 163457893

About 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 163457893) has the molecular formula C55H37N5 and a molecular weight of 767.94 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 163457893
• Molecular Formula: C55H37N5
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.30
• IUPAC Name: 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)n4)c3)c2)cc1
• InChI: InChI=1S/C55H37N5/c1-5-16-38(17-6-1)44-24-13-26-46(34-44)47-27-15-29-49(36-47)55-59-53(43-22-11-4-12-23-43)58-54(60-55)48-28-14-25-45(35-48)39-30-32-41(33-31-39)51-37-50(40-18-7-2-8-19-40)56-52(57-51)42-20-9-3-10-21-42/h1-37H
• InChIKey: SPEWXHPTYHQQSK-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 163457893) is 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is c1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)n4)c3)c2)cc1.

What is the InChIKey of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is SPEWXHPTYHQQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5/c1-5-16-38(17-6-1)44-24-13-26-46(34-44)47-27-15-29-49(36-47)55-59-53(43-22-11-4-12-23-43)58-54(60-55)48-28-14-25-45(35-48)39-30-32-41(33-31-39)51-37-50(40-18-7-2-8-19-40)56-52(57-51)42-20-9-3-10-21-42/h1-37H.

What are the key properties of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?

2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 767.94 g/mol, XLogP of 13.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163457893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).