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

C61H52N3OP — CID 176628662

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

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176628662) has the molecular formula C61H52N3OP and a molecular weight of 874.08 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176628662
• Molecular Formula: C61H52N3OP
• Molecular Weight: 874.08 g/mol
• Exact Mass: 873.38
• IUPAC Name: 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)c2ccccc12
• InChI: InChI=1S/C61H52N3OP/c1-66(2,65)57-34-33-54(55-15-9-10-16-56(55)57)46-25-29-50(30-26-46)61(52-36-40-35-41(38-52)39-53(61)37-40)51-31-27-49(28-32-51)60-63-58(47-21-17-44(18-22-47)42-11-5-3-6-12-42)62-59(64-60)48-23-19-45(20-24-48)43-13-7-4-8-14-43/h3-34,40-41,52-53H,35-39H2,1-2H3
• InChIKey: PQKKPLLVWZRYJV-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.08
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 176628662) is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)c2ccccc12.

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

The InChIKey is PQKKPLLVWZRYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N3OP/c1-66(2,65)57-34-33-54(55-15-9-10-16-56(55)57)46-25-29-50(30-26-46)61(52-36-40-35-41(38-52)39-53(61)37-40)51-31-27-49(28-32-51)60-63-58(47-21-17-44(18-22-47)42-11-5-3-6-12-42)62-59(64-60)48-23-19-45(20-24-48)43-13-7-4-8-14-43/h3-34,40-41,52-53H,35-39H2,1-2H3.

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

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 874.08 g/mol, XLogP of 15.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).