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

C47H46BN3O2 — CID 168808134

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

2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine (PubChem CID 168808134) has the molecular formula C47H46BN3O2 and a molecular weight of 695.72 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine
• PubChem CID: 168808134
• Molecular Formula: C47H46BN3O2
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.37
• IUPAC Name: 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)cc5)n4)ccc3c2)OC1(C)C
• InChI: InChI=1S/C47H46BN3O2/c1-45(2)46(3,4)53-48(52-45)41-21-18-37-25-39(15-14-38(37)26-41)44-50-42(35-8-6-5-7-9-35)49-43(51-44)36-12-10-33(11-13-36)34-16-19-40(20-17-34)47-27-30-22-31(28-47)24-32(23-30)29-47/h5-21,25-26,30-32H,22-24,27-29H2,1-4H3
• InChIKey: KPPUWVSAAGPSBI-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	10.46
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-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine?

The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine (CID 168808134) is 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine is CC1(C)OB(c2ccc3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)cc5)n4)ccc3c2)OC1(C)C.

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

The InChIKey is KPPUWVSAAGPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46BN3O2/c1-45(2)46(3,4)53-48(52-45)41-21-18-37-25-39(15-14-38(37)26-41)44-50-42(35-8-6-5-7-9-35)49-43(51-44)36-12-10-33(11-13-36)34-16-19-40(20-17-34)47-27-30-22-31(28-47)24-32(23-30)29-47/h5-21,25-26,30-32H,22-24,27-29H2,1-4H3.

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

2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine has a molecular weight of 695.72 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 168808134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).