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

C33H28BN3O2 — CID 154660215

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

2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 154660215) has the molecular formula C33H28BN3O2 and a molecular weight of 509.42 g/mol. Its IUPAC name is 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 154660215
• Molecular Formula: C33H28BN3O2
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: CC1(C)OB(c2ccc3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc3c2)OC1(C)C
• InChI: InChI=1S/C33H28BN3O2/c1-32(2)33(3,4)39-34(38-32)26-16-13-23-14-17-27(36-29(23)20-26)21-7-9-22(10-8-21)28-18-15-25-12-11-24-6-5-19-35-30(24)31(25)37-28/h5-20H,1-4H3
• InChIKey: HYPCSOXBPQRKGF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.96
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-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 154660215) is 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is CC1(C)OB(c2ccc3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc3c2)OC1(C)C.

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

The InChIKey is HYPCSOXBPQRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BN3O2/c1-32(2)33(3,4)39-34(38-32)26-16-13-23-14-17-27(36-29(23)20-26)21-7-9-22(10-8-21)28-18-15-25-12-11-24-6-5-19-35-30(24)31(25)37-28/h5-20H,1-4H3.

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

2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 509.42 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 154660215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).