1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane

C21H42B3N3O6 — CID 154717021

IUPAC1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
SMILESCC1(C)OB(N2CN(B3OC(C)(C)C(C)(C)O3)CN(B3OC(C)(C)C(C)(C)O3)C2)OC1(C)C
InChIInChI=1S/C21H42B3N3O6/c1-16(2)17(3,4)29-22(28-16)25-13-26(23-30-18(5,6)19(7,8)31-23)15-27(14-25)24-32-20(9,10)21(11,12)33-24/h13-15H2,1-12H3
InChIKeyTWNRKDOFYPPFIU-UHFFFAOYSA-N
MW465.02 g/mol
LogP2.55
Rot. Bonds3

About 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane

1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane (PubChem CID 154717021) has the molecular formula C21H42B3N3O6 and a molecular weight of 465.02 g/mol. Its IUPAC name is 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
PubChem CID154717021
Molecular FormulaC21H42B3N3O6
Molecular Weight465.02 g/mol
Exact Mass465.34
IUPAC Name1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
SMILESCC1(C)OB(N2CN(B3OC(C)(C)C(C)(C)O3)CN(B3OC(C)(C)C(C)(C)O3)C2)OC1(C)C
InChIInChI=1S/C21H42B3N3O6/c1-16(2)17(3,4)29-22(28-16)25-13-26(23-30-18(5,6)19(7,8)31-23)15-27(14-25)24-32-20(9,10)21(11,12)33-24/h13-15H2,1-12H3
InChIKeyTWNRKDOFYPPFIU-UHFFFAOYSA-N
XLogP2.55
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane (CID 154717021) is 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane is CC1(C)OB(N2CN(B3OC(C)(C)C(C)(C)O3)CN(B3OC(C)(C)C(C)(C)O3)C2)OC1(C)C.
What is the InChIKey of 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane?
The InChIKey is TWNRKDOFYPPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42B3N3O6/c1-16(2)17(3,4)29-22(28-16)25-13-26(23-30-18(5,6)19(7,8)31-23)15-27(14-25)24-32-20(9,10)21(11,12)33-24/h13-15H2,1-12H3.
What are the key properties of 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane?
1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane has a molecular weight of 465.02 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane is sourced from PubChem (CID 154717021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).