3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane

C15H24BGaO2 — CID 177411629

IUPAC3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
SMILESCC(C)(C)[Ga](OB1OCc2ccccc21)C(C)(C)C
InChIInChI=1S/C7H6BO2.2C4H9.Ga/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1
InChIKeyHJGFZSHFBQLXIL-UHFFFAOYSA-N
MW316.89 g/mol
LogP3.52
Rot. Bonds2

About 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane

3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane (PubChem CID 177411629) has the molecular formula C15H24BGaO2 and a molecular weight of 316.89 g/mol. Its IUPAC name is 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane.

Molecular Properties

Compound Name3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
PubChem CID177411629
Molecular FormulaC15H24BGaO2
Molecular Weight316.89 g/mol
Exact Mass316.11
IUPAC Name3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
SMILESCC(C)(C)[Ga](OB1OCc2ccccc21)C(C)(C)C
InChIInChI=1S/C7H6BO2.2C4H9.Ga/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1
InChIKeyHJGFZSHFBQLXIL-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.89
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane with MolForge

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

Launch Full Analysis

Related Compounds

3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
CID 177418930
1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
CID 89495645
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
CID 149205156
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
CID 123892176
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
2,3-dihydro-1H-indene;2,2-dimethylpropane
CID 91306466

Frequently Asked Questions

What is the IUPAC name of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane?
The IUPAC name of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane (CID 177411629) is 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane.
What is the SMILES notation for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane?
The canonical SMILES for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane is CC(C)(C)[Ga](OB1OCc2ccccc21)C(C)(C)C.
What is the InChIKey of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane?
The InChIKey is HJGFZSHFBQLXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BO2.2C4H9.Ga/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1.
What are the key properties of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane?
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane has a molecular weight of 316.89 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane is sourced from PubChem (CID 177411629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).