potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate

C37H61B3BrKO10 — CID 159777435

IUPACpotassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
SMILESC.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.C[C@@H](O)c1cccc(Br)c1.[K+]
InChIInChI=1S/C14H21BO3.C12H24B2O4.C8H9BrO.C2H4O2.CH4.K/c1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(10)7-3-2-4-8(9)5-7;1-2(3)4;;/h6-10,16H,1-5H3;1-8H3;2-6,10H,1H3;1H3,(H,3,4);1H4;/q;;;;;+1/p-1/t10-;;6-;;;/m1.1.../s1
InChIKeyNGXRIKRGQSGWQS-NJYRAMROSA-M
MW817.32 g/mol
LogP3.19
Rot. Bonds4

About potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate

potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate (PubChem CID 159777435) has the molecular formula C37H61B3BrKO10 and a molecular weight of 817.32 g/mol. Its IUPAC name is potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate.

Molecular Properties

Compound Namepotassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
PubChem CID159777435
Molecular FormulaC37H61B3BrKO10
Molecular Weight817.32 g/mol
Exact Mass816.34
IUPAC Namepotassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
SMILESC.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.C[C@@H](O)c1cccc(Br)c1.[K+]
InChIInChI=1S/C14H21BO3.C12H24B2O4.C8H9BrO.C2H4O2.CH4.K/c1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(10)7-3-2-4-8(9)5-7;1-2(3)4;;/h6-10,16H,1-5H3;1-8H3;2-6,10H,1H3;1H3,(H,3,4);1H4;/q;;;;;+1/p-1/t10-;;6-;;;/m1.1.../s1
InChIKeyNGXRIKRGQSGWQS-NJYRAMROSA-M
XLogP3.19
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate with MolForge

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Related Compounds

1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
CID 158602733
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
1-bromo-3-phenylbenzene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-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 159802189
2-[3-(1-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90027429
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
1-[3-(3-bromophenyl)carbazol-9-yl]ethanone;1,3-dibromobenzene;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]ethanone
CID 161325621
potassium;methane;9-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
CID 157104139
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163198816

Frequently Asked Questions

What is the IUPAC name of potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate?
The IUPAC name of potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate (CID 159777435) is potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate.
What is the SMILES notation for potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate?
The canonical SMILES for potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate is C.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.C[C@@H](O)c1cccc(Br)c1.[K+].
What is the InChIKey of potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate?
The InChIKey is NGXRIKRGQSGWQS-NJYRAMROSA-M. The full InChI is InChI=1S/C14H21BO3.C12H24B2O4.C8H9BrO.C2H4O2.CH4.K/c1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(10)7-3-2-4-8(9)5-7;1-2(3)4;;/h6-10,16H,1-5H3;1-8H3;2-6,10H,1H3;1H3,(H,3,4);1H4;/q;;;;;+1/p-1/t10-;;6-;;;/m1.1.../s1.
What are the key properties of potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate?
potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate has a molecular weight of 817.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate is sourced from PubChem (CID 159777435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).