2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine

C55H52BN3O2 — CID 176628553

About 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine

2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine (PubChem CID 176628553) has the molecular formula C55H52BN3O2 and a molecular weight of 797.85 g/mol. Its IUPAC name is 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine
• PubChem CID: 176628553
• Molecular Formula: C55H52BN3O2
• Molecular Weight: 797.85 g/mol
• Exact Mass: 797.42
• IUPAC Name: 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C
• InChI: InChI=1S/C55H52BN3O2/c1-53(2)54(3,4)61-56(60-53)49-29-27-46(28-30-49)55(47-32-36-31-37(34-47)35-48(55)33-36)45-25-23-44(24-26-45)52-58-50(42-13-9-6-10-14-42)57-51(59-52)43-21-19-41(20-22-43)40-17-15-39(16-18-40)38-11-7-5-8-12-38/h5-30,36-37,47-48H,31-35H2,1-4H3
• InChIKey: JISIUPVRQAMJMC-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.85
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine (CID 176628553) is 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C.

What is the InChIKey of 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine?

The InChIKey is JISIUPVRQAMJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52BN3O2/c1-53(2)54(3,4)61-56(60-53)49-29-27-46(28-30-49)55(47-32-36-31-37(34-47)35-48(55)33-36)45-25-23-44(24-26-45)52-58-50(42-13-9-6-10-14-42)57-51(59-52)43-21-19-41(20-22-43)40-17-15-39(16-18-40)38-11-7-5-8-12-38/h5-30,36-37,47-48H,31-35H2,1-4H3.

What are the key properties of 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine?

2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine has a molecular weight of 797.85 g/mol, XLogP of 12.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 176628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).