2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C40H45BN4O2 — CID 58280815

About 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 58280815) has the molecular formula C40H45BN4O2 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
• PubChem CID: 58280815
• Molecular Formula: C40H45BN4O2
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.36
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1
• InChI: InChI=1S/C40H45BN4O2/c1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41/h11-25H,1-10H3
• InChIKey: NJJOKHGMWRVXIV-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 58280815) is 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)nc3)n2)cc1.

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

The InChIKey is NJJOKHGMWRVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45BN4O2/c1-37(2,3)30-19-14-26(15-20-30)34-43-35(27-16-21-31(22-17-27)38(4,5)6)45-36(44-34)29-18-23-33(42-25-29)28-12-11-13-32(24-28)41-46-39(7,8)40(9,10)47-41/h11-25H,1-10H3.

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

2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 624.64 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 58280815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).