2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H22BBrO2 — CID 123523359

IUPAC2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc2c(Br)c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C21H22BBrO2/c1-13-10-11-16-17(12-13)18(14-8-6-7-9-15(14)19(16)23)22-24-20(2,3)21(4,5)25-22/h6-12H,1-5H3
InChIKeyIXQLTNFMGCIQHQ-UHFFFAOYSA-N
MW397.12 g/mol
LogP5.36
Rot. Bonds1

About 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123523359) has the molecular formula C21H22BBrO2 and a molecular weight of 397.12 g/mol. Its IUPAC name is 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123523359
Molecular FormulaC21H22BBrO2
Molecular Weight397.12 g/mol
Exact Mass396.09
IUPAC Name2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc2c(Br)c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c2c1
InChIInChI=1S/C21H22BBrO2/c1-13-10-11-16-17(12-13)18(14-8-6-7-9-15(14)19(16)23)22-24-20(2,3)21(4,5)25-22/h6-12H,1-5H3
InChIKeyIXQLTNFMGCIQHQ-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.12
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123523359) is 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc2c(Br)c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c2c1.
What is the InChIKey of 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IXQLTNFMGCIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BBrO2/c1-13-10-11-16-17(12-13)18(14-8-6-7-9-15(14)19(16)23)22-24-20(2,3)21(4,5)25-22/h6-12H,1-5H3.
What are the key properties of 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 397.12 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123523359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).