2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine

C58H48N3OP — CID 176628413

About 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 176628413) has the molecular formula C58H48N3OP and a molecular weight of 834.02 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 176628413
• Molecular Formula: C58H48N3OP
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.35
• IUPAC Name: 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7-c7ccccc7)cc6)n5)cc4)CC4CCC3C4)cc2)c2ccccc12
• InChI: InChI=1S/C58H48N3OP/c1-63(2,62)54-36-35-51(52-19-11-12-20-53(52)54)42-26-31-46(32-27-42)58(38-39-21-30-48(58)37-39)47-33-28-45(29-34-47)57-60-55(43-15-7-4-8-16-43)59-56(61-57)44-24-22-41(23-25-44)50-18-10-9-17-49(50)40-13-5-3-6-14-40/h3-20,22-29,31-36,39,48H,21,30,37-38H2,1-2H3
• InChIKey: YHUNCADUTUIEGM-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	14.38
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-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine (CID 176628413) is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7-c7ccccc7)cc6)n5)cc4)CC4CCC3C4)cc2)c2ccccc12.

What is the InChIKey of 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is YHUNCADUTUIEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N3OP/c1-63(2,62)54-36-35-51(52-19-11-12-20-53(52)54)42-26-31-46(32-27-42)58(38-39-21-30-48(58)37-39)47-33-28-45(29-34-47)57-60-55(43-15-7-4-8-16-43)59-56(61-57)44-24-22-41(23-25-44)50-18-10-9-17-49(50)40-13-5-3-6-14-40/h3-20,22-29,31-36,39,48H,21,30,37-38H2,1-2H3.

What are the key properties of 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine?

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 834.02 g/mol, XLogP of 14.38, 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-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 176628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).