2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C39H48B3N3O6 — CID 138958484

IUPAC2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H48B3N3O6/c1-34(2)35(3,4)47-40(46-34)28-19-13-25(14-20-28)31-43-32(26-15-21-29(22-16-26)41-48-36(5,6)37(7,8)49-41)45-33(44-31)27-17-23-30(24-18-27)42-50-38(9,10)39(11,12)51-42/h13-24H,1-12H3
InChIKeyQHDOUYVNUGDLTI-UHFFFAOYSA-N
MW687.26 g/mol
LogP5.77
Rot. Bonds6

About 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 138958484) has the molecular formula C39H48B3N3O6 and a molecular weight of 687.26 g/mol. Its IUPAC name is 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID138958484
Molecular FormulaC39H48B3N3O6
Molecular Weight687.26 g/mol
Exact Mass687.38
IUPAC Name2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H48B3N3O6/c1-34(2)35(3,4)47-40(46-34)28-19-13-25(14-20-28)31-43-32(26-15-21-29(22-16-26)41-48-36(5,6)37(7,8)49-41)45-33(44-31)27-17-23-30(24-18-27)42-50-38(9,10)39(11,12)51-42/h13-24H,1-12H3
InChIKeyQHDOUYVNUGDLTI-UHFFFAOYSA-N
XLogP5.77
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.26
LogP ≤ 55.77
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 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 138958484) is 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C.
What is the InChIKey of 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is QHDOUYVNUGDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48B3N3O6/c1-34(2)35(3,4)47-40(46-34)28-19-13-25(14-20-28)31-43-32(26-15-21-29(22-16-26)41-48-36(5,6)37(7,8)49-41)45-33(44-31)27-17-23-30(24-18-27)42-50-38(9,10)39(11,12)51-42/h13-24H,1-12H3.
What are the key properties of 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 687.26 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 138958484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).