1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole

C36H42B2N6O4 — CID 132569896

IUPAC1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
SMILESCC1(C)OB(c2ccccc2Cn2cc(-c3cccc(-c4cn(Cc5ccccc5B5OC(C)(C)C(C)(C)O5)nn4)c3)nn2)OC1(C)C
InChIInChI=1S/C36H42B2N6O4/c1-33(2)34(3,4)46-37(45-33)29-18-11-9-14-27(29)21-43-23-31(39-41-43)25-16-13-17-26(20-25)32-24-44(42-40-32)22-28-15-10-12-19-30(28)38-47-35(5,6)36(7,8)48-38/h9-20,23-24H,21-22H2,1-8H3
InChIKeyJQLKQTOTJCZGRK-UHFFFAOYSA-N
MW644.39 g/mol
LogP4.90
Rot. Bonds8

About 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole

1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole (PubChem CID 132569896) has the molecular formula C36H42B2N6O4 and a molecular weight of 644.39 g/mol. Its IUPAC name is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole.

Molecular Properties

Compound Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
PubChem CID132569896
Molecular FormulaC36H42B2N6O4
Molecular Weight644.39 g/mol
Exact Mass644.35
IUPAC Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
SMILESCC1(C)OB(c2ccccc2Cn2cc(-c3cccc(-c4cn(Cc5ccccc5B5OC(C)(C)C(C)(C)O5)nn4)c3)nn2)OC1(C)C
InChIInChI=1S/C36H42B2N6O4/c1-33(2)34(3,4)46-37(45-33)29-18-11-9-14-27(29)21-43-23-31(39-41-43)25-16-13-17-26(20-25)32-24-44(42-40-32)22-28-15-10-12-19-30(28)38-47-35(5,6)36(7,8)48-38/h9-20,23-24H,21-22H2,1-8H3
InChIKeyJQLKQTOTJCZGRK-UHFFFAOYSA-N
XLogP4.90
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole?
The IUPAC name of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole (CID 132569896) is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole.
What is the SMILES notation for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole?
The canonical SMILES for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole is CC1(C)OB(c2ccccc2Cn2cc(-c3cccc(-c4cn(Cc5ccccc5B5OC(C)(C)C(C)(C)O5)nn4)c3)nn2)OC1(C)C.
What is the InChIKey of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole?
The InChIKey is JQLKQTOTJCZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42B2N6O4/c1-33(2)34(3,4)46-37(45-33)29-18-11-9-14-27(29)21-43-23-31(39-41-43)25-16-13-17-26(20-25)32-24-44(42-40-32)22-28-15-10-12-19-30(28)38-47-35(5,6)36(7,8)48-38/h9-20,23-24H,21-22H2,1-8H3.
What are the key properties of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole?
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole has a molecular weight of 644.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole is sourced from PubChem (CID 132569896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).