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

C61H41N5 — CID 165105131

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

2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 165105131) has the molecular formula C61H41N5 and a molecular weight of 844.03 g/mol. Its IUPAC name is 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 165105131
• Molecular Formula: C61H41N5
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.34
• IUPAC Name: 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)c5)n4)c3)c2)cc1
• InChI: InChI=1S/C61H41N5/c1-5-18-42(19-6-1)46-26-13-27-47(36-46)51-31-16-34-54(39-51)60-64-59(45-24-11-4-12-25-45)65-61(66-60)55-35-17-32-52(40-55)49-29-14-28-48(37-49)50-30-15-33-53(38-50)57-41-56(43-20-7-2-8-21-43)62-58(63-57)44-22-9-3-10-23-44/h1-41H
• InChIKey: ZIFMQNTUQQDCCR-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 165105131) is 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is c1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)c5)n4)c3)c2)cc1.

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

The InChIKey is ZIFMQNTUQQDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N5/c1-5-18-42(19-6-1)46-26-13-27-47(36-46)51-31-16-34-54(39-51)60-64-59(45-24-11-4-12-25-45)65-61(66-60)55-35-17-32-52(40-55)49-29-14-28-48(37-49)50-30-15-33-53(38-50)57-41-56(43-20-7-2-8-21-43)62-58(63-57)44-22-9-3-10-23-44/h1-41H.

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

2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 844.03 g/mol, XLogP of 15.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 165105131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).