2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C54H42BBr3N4O2 — CID 159317447

About 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 159317447) has the molecular formula C54H42BBr3N4O2 and a molecular weight of 1029.48 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

Molecular Properties

• Compound Name: 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• PubChem CID: 159317447
• Molecular Formula: C54H42BBr3N4O2
• Molecular Weight: 1029.48 g/mol
• Exact Mass: 1026.10
• IUPAC Name: 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)c2ccccc12.Brc1ccc(Br)c2ccccc12.CC1(C)OB(c2nc(-c3ccccc3)c3ccccc3n2)OC1(C)C
• InChI: InChI=1S/C24H15BrN2.C20H21BN2O2.C10H6Br2/c25-21-15-14-19(17-10-4-5-11-18(17)21)24-26-22-13-7-6-12-20(22)23(27-24)16-8-2-1-3-9-16;1-19(2)20(3,4)25-21(24-19)18-22-16-13-9-8-12-15(16)17(23-18)14-10-6-5-7-11-14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-15H;5-13H,1-4H3;1-6H
• InChIKey: LDHYDPZLNGMMGC-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.48
LogP ≤ 5	14.84
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-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The IUPAC name of 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 159317447) is 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is Brc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)c2ccccc12.Brc1ccc(Br)c2ccccc12.CC1(C)OB(c2nc(-c3ccccc3)c3ccccc3n2)OC1(C)C.

What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

The InChIKey is LDHYDPZLNGMMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2.C20H21BN2O2.C10H6Br2/c25-21-15-14-19(17-10-4-5-11-18(17)21)24-26-22-13-7-6-12-20(22)23(27-24)16-8-2-1-3-9-16;1-19(2)20(3,4)25-21(24-19)18-22-16-13-9-8-12-15(16)17(23-18)14-10-6-5-7-11-14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-15H;5-13H,1-4H3;1-6H.

What are the key properties of 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?

2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline has a molecular weight of 1029.48 g/mol, XLogP of 14.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromonaphthalen-1-yl)-4-phenylquinazoline;1,4-dibromonaphthalene;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is sourced from PubChem (CID 159317447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).