2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole

C26H43B2N3O4 — CID 67054649

IUPAC2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
SMILESCCCCC(CC)Cn1nc2c(B3OC(C)(C)C(C)(C)O3)ccc(B3OC(C)(C)C(C)(C)O3)c2n1
InChIInChI=1S/C26H43B2N3O4/c1-11-13-14-18(12-2)17-31-29-21-19(27-32-23(3,4)24(5,6)33-27)15-16-20(22(21)30-31)28-34-25(7,8)26(9,10)35-28/h15-16,18H,11-14,17H2,1-10H3
InChIKeyUWNBCFXRZHYSRF-UHFFFAOYSA-N
MW483.27 g/mol
LogP4.25
Rot. Bonds8

About 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole

2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole (PubChem CID 67054649) has the molecular formula C26H43B2N3O4 and a molecular weight of 483.27 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole.

Molecular Properties

Compound Name2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
PubChem CID67054649
Molecular FormulaC26H43B2N3O4
Molecular Weight483.27 g/mol
Exact Mass483.34
IUPAC Name2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
SMILESCCCCC(CC)Cn1nc2c(B3OC(C)(C)C(C)(C)O3)ccc(B3OC(C)(C)C(C)(C)O3)c2n1
InChIInChI=1S/C26H43B2N3O4/c1-11-13-14-18(12-2)17-31-29-21-19(27-32-23(3,4)24(5,6)33-27)15-16-20(22(21)30-31)28-34-25(7,8)26(9,10)35-28/h15-16,18H,11-14,17H2,1-10H3
InChIKeyUWNBCFXRZHYSRF-UHFFFAOYSA-N
XLogP4.25
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The IUPAC name of 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole (CID 67054649) is 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole.
What is the SMILES notation for 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The canonical SMILES for 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole is CCCCC(CC)Cn1nc2c(B3OC(C)(C)C(C)(C)O3)ccc(B3OC(C)(C)C(C)(C)O3)c2n1.
What is the InChIKey of 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The InChIKey is UWNBCFXRZHYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43B2N3O4/c1-11-13-14-18(12-2)17-31-29-21-19(27-32-23(3,4)24(5,6)33-27)15-16-20(22(21)30-31)28-34-25(7,8)26(9,10)35-28/h15-16,18H,11-14,17H2,1-10H3.
What are the key properties of 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole has a molecular weight of 483.27 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole is sourced from PubChem (CID 67054649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).