methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride

C31H59B2ClN2O5 — CID 162179672

IUPACmethane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride
SMILESC.C.C.C.C[14CH](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[14CH](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Cl
InChIInChI=1S/C14H22BNO2.C13H20BNO3.4CH4.ClH/c1-10(2)12-8-7-11(9-16-12)15-17-13(3,4)14(5,6)18-15;1-9(16)11-7-6-10(8-15-11)14-17-12(2,3)13(4,5)18-14;;;;;/h7-10H,1-6H3;6-9,16H,1-5H3;4*1H4;1H/i10+2;9+2;;;;;
InChIKeyHTHRYYGAPPTRFJ-LVQHQGGLSA-N
MW600.88 g/mol
LogP6.90
Rot. Bonds4

About methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride

methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride (PubChem CID 162179672) has the molecular formula C31H59B2ClN2O5 and a molecular weight of 600.88 g/mol. Its IUPAC name is methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride.

Molecular Properties

Compound Namemethane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride
PubChem CID162179672
Molecular FormulaC31H59B2ClN2O5
Molecular Weight600.88 g/mol
Exact Mass600.44
IUPAC Namemethane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride
SMILESC.C.C.C.C[14CH](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[14CH](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Cl
InChIInChI=1S/C14H22BNO2.C13H20BNO3.4CH4.ClH/c1-10(2)12-8-7-11(9-16-12)15-17-13(3,4)14(5,6)18-15;1-9(16)11-7-6-10(8-15-11)14-17-12(2,3)13(4,5)18-14;;;;;/h7-10H,1-6H3;6-9,16H,1-5H3;4*1H4;1H/i10+2;9+2;;;;;
InChIKeyHTHRYYGAPPTRFJ-LVQHQGGLSA-N
XLogP6.90
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride with MolForge

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Related Compounds

2,3-Di(2-pyridyl)-2,3-butanediol
CID 579625
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[4-[(5-Fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid
CID 58899850
6-(2,2,2-Trifluoro-1-hydroxyethyl)pyridine-3-boronic Acid Pinacol Ester
CID 67294644
2-[3-Fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
CID 68273447
2,2,2-Trifluoro-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyridin-2-yl]ethanol
CID 145766901
2,2,2-Trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyridin-2-yl]ethanol
CID 145766928
1-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
CID 159207980
(6a) (OPy)2Ti(OPri)(OPrMe)
CID 139128836
Bis(oxygen(2-));bis(2-pyridin-2-ylpropan-2-olate);tungsten
CID 139175477
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Frequently Asked Questions

What is the IUPAC name of methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride?
The IUPAC name of methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride (CID 162179672) is methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride.
What is the SMILES notation for methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride?
The canonical SMILES for methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride is C.C.C.C.C[14CH](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[14CH](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.
What is the InChIKey of methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride?
The InChIKey is HTHRYYGAPPTRFJ-LVQHQGGLSA-N. The full InChI is InChI=1S/C14H22BNO2.C13H20BNO3.4CH4.ClH/c1-10(2)12-8-7-11(9-16-12)15-17-13(3,4)14(5,6)18-15;1-9(16)11-7-6-10(8-15-11)14-17-12(2,3)13(4,5)18-14;;;;;/h7-10H,1-6H3;6-9,16H,1-5H3;4*1H4;1H/i10+2;9+2;;;;;.
What are the key properties of methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride?
methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride has a molecular weight of 600.88 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(214C)propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl](114C)ethanol;hydrochloride is sourced from PubChem (CID 162179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).