2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C62H68B3BrO8P2 — CID 163934441

About 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 163934441) has the molecular formula C62H68B3BrO8P2 and a molecular weight of 1115.51 g/mol. Its IUPAC name is 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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: 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 163934441
• Molecular Formula: C62H68B3BrO8P2
• Molecular Weight: 1115.51 g/mol
• Exact Mass: 1114.39
• IUPAC Name: 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3ccccc3cc2P(=O)(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1cc2ccccc2cc1Br
• InChI: InChI=1S/C28H28BO3P.C22H16BrOP.C12H24B2O4/c1-27(2)28(3,4)32-29(31-27)25-19-21-13-11-12-14-22(21)20-26(25)33(30,23-15-7-5-8-16-23)24-17-9-6-10-18-24;23-21-15-17-9-7-8-10-18(17)16-22(21)25(24,19-11-3-1-4-12-19)20-13-5-2-6-14-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-20H,1-4H3;1-16H;1-8H3
• InChIKey: RLMLOABKZDMYBX-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.51
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 163934441) is 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3ccccc3cc2P(=O)(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1cc2ccccc2cc1Br.

What is the InChIKey of 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is RLMLOABKZDMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BO3P.C22H16BrOP.C12H24B2O4/c1-27(2)28(3,4)32-29(31-27)25-19-21-13-11-12-14-22(21)20-26(25)33(30,23-15-7-5-8-16-23)24-17-9-6-10-18-24;23-21-15-17-9-7-8-10-18(17)16-22(21)25(24,19-11-3-1-4-12-19)20-13-5-2-6-14-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-20H,1-4H3;1-16H;1-8H3.

What are the key properties of 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 1115.51 g/mol, XLogP of 12.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 163934441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).