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

C45H34N3OP — CID 146505901

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

2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146505901) has the molecular formula C45H34N3OP and a molecular weight of 663.76 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 146505901
• Molecular Formula: C45H34N3OP
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C45H34N3OP/c1-50(2,49)38-27-25-32(26-28-38)31-17-19-33(20-18-31)39-29-30-40(42-16-10-9-15-41(39)42)34-21-23-37(24-22-34)45-47-43(35-11-5-3-6-12-35)46-44(48-45)36-13-7-4-8-14-36/h3-30H,1-2H3
• InChIKey: KRFOYGJXGHBZJD-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	11.27
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-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146505901) is 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc1.

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

The InChIKey is KRFOYGJXGHBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N3OP/c1-50(2,49)38-27-25-32(26-28-38)31-17-19-33(20-18-31)39-29-30-40(42-16-10-9-15-41(39)42)34-21-23-37(24-22-34)45-47-43(35-11-5-3-6-12-35)46-44(48-45)36-13-7-4-8-14-36/h3-30H,1-2H3.

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

2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 663.76 g/mol, XLogP of 11.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146505901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).