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

C50H42N3OP — CID 176628488

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

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 176628488) has the molecular formula C50H42N3OP and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-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-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 176628488
• Molecular Formula: C50H42N3OP
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.31
• IUPAC Name: 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)cc4)CC4CCC3C4)cc2)c2ccccc12
• InChI: InChI=1S/C50H42N3OP/c1-55(2,54)46-30-29-42(43-16-8-9-17-44(43)46)35-20-25-38(26-21-35)50(32-33-19-24-40(50)31-33)39-27-22-37(23-28-39)48-51-47(36-12-4-3-5-13-36)52-49(53-48)45-18-10-14-34-11-6-7-15-41(34)45/h3-18,20-23,25-30,33,40H,19,24,31-32H2,1-2H3
• InChIKey: DUHGOSHCPNGHPB-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	12.20
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-naphthalen-1-yl-6-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-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 176628488) is 2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-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-naphthalen-1-yl-6-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-naphthalen-1-yl-6-phenyl-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccccc67)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-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is DUHGOSHCPNGHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N3OP/c1-55(2,54)46-30-29-42(43-16-8-9-17-44(43)46)35-20-25-38(26-21-35)50(32-33-19-24-40(50)31-33)39-27-22-37(23-28-39)48-51-47(36-12-4-3-5-13-36)52-49(53-48)45-18-10-14-34-11-6-7-15-41(34)45/h3-18,20-23,25-30,33,40H,19,24,31-32H2,1-2H3.

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

2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 12.20, 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-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176628488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).