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

C79H62N3OP — CID 176628388

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

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 176628388) has the molecular formula C79H62N3OP and a molecular weight of 1100.36 g/mol. Its IUPAC name is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176628388
• Molecular Formula: C79H62N3OP
• Molecular Weight: 1100.36 g/mol
• Exact Mass: 1099.46
• IUPAC Name: 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C79H62N3OP/c1-84(2,83)63-42-36-55(37-43-63)74-66-26-11-9-24-64(66)73(65-25-10-12-27-67(65)74)54-32-38-59(39-33-54)79(61-45-50-44-51(47-61)48-62(79)46-50)60-40-34-56(35-41-60)76-80-77(58-23-17-22-57(49-58)52-18-5-3-6-19-52)82-78(81-76)75-70-30-15-13-28-68(70)72(53-20-7-4-8-21-53)69-29-14-16-31-71(69)75/h3-43,49-51,61-62H,44-48H2,1-2H3
• InChIKey: JPISDIIBFSXOEB-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.36
LogP ≤ 5	20.14
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-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 176628388) is 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-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-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1ccc(-c2c3ccccc3c(-c3ccc(C4(c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)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-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is JPISDIIBFSXOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H62N3OP/c1-84(2,83)63-42-36-55(37-43-63)74-66-26-11-9-24-64(66)73(65-25-10-12-27-67(65)74)54-32-38-59(39-33-54)79(61-45-50-44-51(47-61)48-62(79)46-50)60-40-34-56(35-41-60)76-80-77(58-23-17-22-57(49-58)52-18-5-3-6-19-52)82-78(81-76)75-70-30-15-13-28-68(70)72(53-20-7-4-8-21-53)69-29-14-16-31-71(69)75/h3-43,49-51,61-62H,44-48H2,1-2H3.

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

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 1100.36 g/mol, XLogP of 20.14, 10 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-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).