2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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

C39H53B3BrFO6 — CID 157443682

IUPAC2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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
SMILESBrc1ccc2ccccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.[2H]CF
InChIInChI=1S/C16H19BO2.C12H24B2O4.C10H7Br.CH3F/c1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2/h5-11H,1-4H3;1-8H3;1-7H;1H3/i;;;1D
InChIKeyBRYVZUHGDORQQW-PBJKEDEQSA-N
MW750.19 g/mol
LogP9.58
Rot. Bonds2

About 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 157443682) has the molecular formula C39H53B3BrFO6 and a molecular weight of 750.19 g/mol. Its IUPAC name is 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 Name2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 CID157443682
Molecular FormulaC39H53B3BrFO6
Molecular Weight750.19 g/mol
Exact Mass749.34
IUPAC Name2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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
SMILESBrc1ccc2ccccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.[2H]CF
InChIInChI=1S/C16H19BO2.C12H24B2O4.C10H7Br.CH3F/c1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2/h5-11H,1-4H3;1-8H3;1-7H;1H3/i;;;1D
InChIKeyBRYVZUHGDORQQW-PBJKEDEQSA-N
XLogP9.58
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.19
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 157443682) is 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 Brc1ccc2ccccc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccccc3c2)OC1(C)C.[2H]CF.
What is the InChIKey of 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 BRYVZUHGDORQQW-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H19BO2.C12H24B2O4.C10H7Br.CH3F/c1-15(2)16(3,4)19-17(18-15)14-10-9-12-7-5-6-8-13(12)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2/h5-11H,1-4H3;1-8H3;1-7H;1H3/i;;;1D.
What are the key properties of 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 750.19 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-naphthalen-2-yl-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 157443682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).