2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

C51H33N3 — CID 176831507

About 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (PubChem CID 176831507) has the molecular formula C51H33N3 and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 176831507
• Molecular Formula: C51H33N3
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.32
• IUPAC Name: 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)nc(-c4ccccc4-c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H33N3/c1-3-14-34(15-4-1)35-26-28-37(29-27-35)49-52-50(54-51(53-49)47-25-12-7-20-41(47)36-16-5-2-6-17-36)40-19-13-18-38(32-40)39-30-31-46-44-23-9-8-21-42(44)43-22-10-11-24-45(43)48(46)33-39/h1-33H/i1D,3D,4D,14D,15D,26D,27D,28D,29D
• InChIKey: IAMVRBYUDXPUFV-PPMQPJCJSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (CID 176831507) is 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)nc(-c4ccccc4-c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?

The InChIKey is IAMVRBYUDXPUFV-PPMQPJCJSA-N. The full InChI is InChI=1S/C51H33N3/c1-3-14-34(15-4-1)35-26-28-37(29-27-35)49-52-50(54-51(53-49)47-25-12-7-20-41(47)36-16-5-2-6-17-36)40-19-13-18-38(32-40)39-30-31-46-44-23-9-8-21-42(44)43-22-10-11-24-45(43)48(46)33-39/h1-33H/i1D,3D,4D,14D,15D,26D,27D,28D,29D.

What are the key properties of 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?

2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine has a molecular weight of 696.90 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176831507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).