6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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

C42H66B3BrO6 — CID 159131000

About 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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

6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 159131000) has the molecular formula C42H66B3BrO6 and a molecular weight of 779.32 g/mol. Its IUPAC name is 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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: 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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: 159131000
• Molecular Formula: C42H66B3BrO6
• Molecular Weight: 779.32 g/mol
• Exact Mass: 778.43
• IUPAC Name: 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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)CCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)CCCc2ccc(Br)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C18H27BO2.C12H24B2O4.C12H15Br/c1-16(2)11-7-8-13-9-10-14(12-15(13)16)19-20-17(3,4)18(5,6)21-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h9-10,12H,7-8,11H2,1-6H3;1-8H3;5-6,8H,3-4,7H2,1-2H3
• InChIKey: KGWVNCOFFSACNW-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.32
LogP ≤ 5	9.91
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 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 159131000) is 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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)CCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)CCCc2ccc(Br)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 KGWVNCOFFSACNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO2.C12H24B2O4.C12H15Br/c1-16(2)11-7-8-13-9-10-14(12-15(13)16)19-20-17(3,4)18(5,6)21-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h9-10,12H,7-8,11H2,1-6H3;1-8H3;5-6,8H,3-4,7H2,1-2H3.

What are the key properties of 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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?

6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 779.32 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-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 159131000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).