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

C46H40N3OP — CID 176628723

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

2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 176628723) has the molecular formula C46H40N3OP and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 176628723
• Molecular Formula: C46H40N3OP
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.29
• IUPAC Name: 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccccc7c6)n5)cc4)CC4CCC3C4)cc2)cc1
• InChI: InChI=1S/C46H40N3OP/c1-51(2,50)42-26-19-34(20-27-42)33-15-22-39(23-16-33)46(30-31-12-21-41(46)28-31)40-24-17-36(18-25-40)44-47-43(35-9-4-3-5-10-35)48-45(49-44)38-14-13-32-8-6-7-11-37(32)29-38/h3-11,13-20,22-27,29,31,41H,12,21,28,30H2,1-2H3
• InChIKey: KGJMUJZBAYMCHP-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	11.05
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-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 176628723) is 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccccc7c6)n5)cc4)CC4CCC3C4)cc2)cc1.

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

The InChIKey is KGJMUJZBAYMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N3OP/c1-51(2,50)42-26-19-34(20-27-42)33-15-22-39(23-16-33)46(30-31-12-21-41(46)28-31)40-24-17-36(18-25-40)44-47-43(35-9-4-3-5-10-35)48-45(49-44)38-14-13-32-8-6-7-11-37(32)29-38/h3-11,13-20,22-27,29,31,41H,12,21,28,30H2,1-2H3.

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

2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 681.82 g/mol, XLogP of 11.05, 7 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-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176628723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).