2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C63H52N3OP — CID 176628556

About 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 176628556) has the molecular formula C63H52N3OP and a molecular weight of 898.10 g/mol. Its IUPAC name is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 176628556
• Molecular Formula: C63H52N3OP
• Molecular Weight: 898.10 g/mol
• Exact Mass: 897.38
• IUPAC Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc8ccccc78)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C63H52N3OP/c1-68(2,67)51-33-27-44(28-34-51)59-55-20-10-8-18-53(55)58(54-19-9-11-21-56(54)59)43-23-29-47(30-24-43)63(49-36-40-35-41(38-49)39-50(63)37-40)48-31-25-46(26-32-48)61-64-60(45-14-4-3-5-15-45)65-62(66-61)57-22-12-16-42-13-6-7-17-52(42)57/h3-34,40-41,49-50H,35-39H2,1-2H3
• InChIKey: FKROATFMAOUDLU-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.10
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 176628556) is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc8ccccc78)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c3ccccc23)cc1.

What is the InChIKey of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is FKROATFMAOUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52N3OP/c1-68(2,67)51-33-27-44(28-34-51)59-55-20-10-8-18-53(55)58(54-19-9-11-21-56(54)59)43-23-29-47(30-24-43)63(49-36-40-35-41(38-49)39-50(63)37-40)48-31-25-46(26-32-48)61-64-60(45-14-4-3-5-15-45)65-62(66-61)57-22-12-16-42-13-6-7-17-52(42)57/h3-34,40-41,49-50H,35-39H2,1-2H3.

What are the key properties of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 898.10 g/mol, XLogP of 15.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176628556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).