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

C65H54N3OP — CID 176628398

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

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 176628398) has the molecular formula C65H54N3OP and a molecular weight of 924.14 g/mol. Its IUPAC name is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176628398
• Molecular Formula: C65H54N3OP
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.40
• IUPAC Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccccc7)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C65H54N3OP/c1-70(2,69)53-35-29-46(30-36-53)61-57-22-12-10-20-55(57)60(56-21-11-13-23-58(56)61)45-25-31-49(32-26-45)65(51-38-42-37-43(40-51)41-52(65)39-42)50-33-27-48(28-34-50)63-66-62(47-17-7-4-8-18-47)67-64(68-63)59-24-14-9-19-54(59)44-15-5-3-6-16-44/h3-36,42-43,51-52H,37-41H2,1-2H3
• InChIKey: WPYLIDGPXJQCQB-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	16.17
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-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 176628398) is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-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-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccccc7)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-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is WPYLIDGPXJQCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54N3OP/c1-70(2,69)53-35-29-46(30-36-53)61-57-22-12-10-20-55(57)60(56-21-11-13-23-58(56)61)45-25-31-49(32-26-45)65(51-38-42-37-43(40-51)41-52(65)39-42)50-33-27-48(28-34-50)63-66-62(47-17-7-4-8-18-47)67-64(68-63)59-24-14-9-19-54(59)44-15-5-3-6-16-44/h3-36,42-43,51-52H,37-41H2,1-2H3.

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

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 924.14 g/mol, XLogP of 16.17, 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-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).