2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline

C27H24BN3O2 — CID 154660217

About 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline

2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline (PubChem CID 154660217) has the molecular formula C27H24BN3O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
• PubChem CID: 154660217
• Molecular Formula: C27H24BN3O2
• Molecular Weight: 433.32 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
• SMILES: CC1(C)OB(c2ccc3ccc(-c4ccc5ccc6cccnc6c5n4)nc3c2)OC1(C)C
• InChI: InChI=1S/C27H24BN3O2/c1-26(2)27(3,4)33-28(32-26)20-12-9-17-10-13-21(30-23(17)16-20)22-14-11-19-8-7-18-6-5-15-29-24(18)25(19)31-22/h5-16H,1-4H3
• InChIKey: SLSHHVYOTAZYQR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.32
LogP ≤ 5	5.30
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-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline (CID 154660217) is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline is CC1(C)OB(c2ccc3ccc(-c4ccc5ccc6cccnc6c5n4)nc3c2)OC1(C)C.

What is the InChIKey of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?

The InChIKey is SLSHHVYOTAZYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BN3O2/c1-26(2)27(3,4)33-28(32-26)20-12-9-17-10-13-21(30-23(17)16-20)22-14-11-19-8-7-18-6-5-15-29-24(18)25(19)31-22/h5-16H,1-4H3.

What are the key properties of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?

2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline has a molecular weight of 433.32 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 154660217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).