2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline

C27H30BN3O2 — CID 162689584

About 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline

2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline (PubChem CID 162689584) has the molecular formula C27H30BN3O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline
• PubChem CID: 162689584
• Molecular Formula: C27H30BN3O2
• Molecular Weight: 439.37 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline
• SMILES: CCc1ccc2ccc3c(-c4cncc(B5OC(C)(C)C(C)(C)O5)c4)cc(CC)nc3c2n1
• InChI: InChI=1S/C27H30BN3O2/c1-7-20-11-9-17-10-12-22-23(14-21(8-2)31-25(22)24(17)30-20)18-13-19(16-29-15-18)28-32-26(3,4)27(5,6)33-28/h9-16H,7-8H2,1-6H3
• InChIKey: TZYXLFAWVHKMAE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline?

The IUPAC name of 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline (CID 162689584) is 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline.

What is the SMILES notation for 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline?

The canonical SMILES for 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline is CCc1ccc2ccc3c(-c4cncc(B5OC(C)(C)C(C)(C)O5)c4)cc(CC)nc3c2n1.

What is the InChIKey of 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline?

The InChIKey is TZYXLFAWVHKMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O2/c1-7-20-11-9-17-10-12-22-23(14-21(8-2)31-25(22)24(17)30-20)18-13-19(16-29-15-18)28-32-26(3,4)27(5,6)33-28/h9-16H,7-8H2,1-6H3.

What are the key properties of 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline?

2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline has a molecular weight of 439.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diethyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 162689584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).