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

C45H33N5 — CID 122416438

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

2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 122416438) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 122416438
• Molecular Formula: C45H33N5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1cc(C)nc(-c2ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc2)n1
• InChI: InChI=1S/C45H33N5/c1-30-28-31(2)47-42(46-30)37-26-20-36(21-27-37)40-14-9-15-41(29-40)45-49-43(38-22-16-34(17-23-38)32-10-5-3-6-11-32)48-44(50-45)39-24-18-35(19-25-39)33-12-7-4-8-13-33/h3-29H,1-2H3
• InChIKey: APZWIAQEKYKPBW-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 122416438) is 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is Cc1cc(C)nc(-c2ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc2)n1.

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

The InChIKey is APZWIAQEKYKPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5/c1-30-28-31(2)47-42(46-30)37-26-20-36(21-27-37)40-14-9-15-41(29-40)45-49-43(38-22-16-34(17-23-38)32-10-5-3-6-11-32)48-44(50-45)39-24-18-35(19-25-39)33-12-7-4-8-13-33/h3-29H,1-2H3.

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

2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 643.79 g/mol, XLogP of 10.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 122416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).