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

C49H40BN5O2 — CID 164779820

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

2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine (PubChem CID 164779820) has the molecular formula C49H40BN5O2 and a molecular weight of 741.70 g/mol. Its IUPAC name is 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 164779820
• Molecular Formula: C49H40BN5O2
• Molecular Weight: 741.70 g/mol
• Exact Mass: 741.33
• IUPAC Name: 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)nc5-c5ccccc5)c4)n3)c2)OC1(C)C
• InChI: InChI=1S/C49H40BN5O2/c1-48(2)49(3,4)57-50(56-48)40-30-18-29-39(32-40)47-54-45(36-25-15-8-16-26-36)53-46(55-47)38-28-17-27-37(31-38)44-43(35-23-13-7-14-24-35)51-41(33-19-9-5-10-20-33)42(52-44)34-21-11-6-12-22-34/h5-32H,1-4H3
• InChIKey: KHBOLSWTEZVFDN-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 82.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.70
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine (CID 164779820) is 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)nc5-c5ccccc5)c4)n3)c2)OC1(C)C.

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

The InChIKey is KHBOLSWTEZVFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40BN5O2/c1-48(2)49(3,4)57-50(56-48)40-30-18-29-39(32-40)47-54-45(36-25-15-8-16-26-36)53-46(55-47)38-28-17-27-37(31-38)44-43(35-23-13-7-14-24-35)51-41(33-19-9-5-10-20-33)42(52-44)34-21-11-6-12-22-34/h5-32H,1-4H3.

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

2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 741.70 g/mol, XLogP of 10.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 164779820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).