2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BClO2 — CID 169256172

IUPAC2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c(C)c(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H26BClO2/c1-11-9-12(15(2,3)4)14(19)10-13(11)18-20-16(5,6)17(7,8)21-18/h9-10H,1-8H3/i2D3,3D3,4D3,9D
InChIKeyNDZVTXQNRCRWIA-OIWCTHJWSA-N
MW318.72 g/mol
LogP4.25
Rot. Bonds1

About 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169256172) has the molecular formula C17H26BClO2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169256172
Molecular FormulaC17H26BClO2
Molecular Weight318.72 g/mol
Exact Mass318.23
IUPAC Name2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c(C)c(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H26BClO2/c1-11-9-12(15(2,3)4)14(19)10-13(11)18-20-16(5,6)17(7,8)21-18/h9-10H,1-8H3/i2D3,3D3,4D3,9D
InChIKeyNDZVTXQNRCRWIA-OIWCTHJWSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169256172) is 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c(C)c(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NDZVTXQNRCRWIA-OIWCTHJWSA-N. The full InChI is InChI=1S/C17H26BClO2/c1-11-9-12(15(2,3)4)14(19)10-13(11)18-20-16(5,6)17(7,8)21-18/h9-10H,1-8H3/i2D3,3D3,4D3,9D.
What are the key properties of 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 318.72 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169256172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).