3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H56B3BrN2O6 — CID 157322602

About 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157322602) has the molecular formula C52H56B3BrN2O6 and a molecular weight of 917.37 g/mol. Its IUPAC name is 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157322602
• Molecular Formula: C52H56B3BrN2O6
• Molecular Weight: 917.37 g/mol
• Exact Mass: 916.36
• IUPAC Name: 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2ccc3c4ccccc4ccc3c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccc4c5ccccc5ccc4c3n2)OC1(C)C
• InChI: InChI=1S/C23H22BNO2.C17H10BrN.C12H24B2O4/c1-22(2)23(3,4)27-24(26-22)20-14-11-16-10-12-18-17-8-6-5-7-15(17)9-13-19(18)21(16)25-20;18-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-14H,1-4H3;1-10H;1-8H3
• InChIKey: BEIQFYTZYMJIPH-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.37
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157322602) is 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2ccc3c4ccccc4ccc3c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccc4c5ccccc5ccc4c3n2)OC1(C)C.

What is the InChIKey of 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BEIQFYTZYMJIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO2.C17H10BrN.C12H24B2O4/c1-22(2)23(3,4)27-24(26-22)20-14-11-16-10-12-18-17-8-6-5-7-15(17)9-13-19(18)21(16)25-20;18-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-14H,1-4H3;1-10H;1-8H3.

What are the key properties of 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 917.37 g/mol, XLogP of 12.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157322602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).