[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane

C19H29BBrNSi — CID 122367910

IUPAC[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane
SMILESCc1cc(C)c(B2C(Br)=CC=CN2[Si](C)(C)C(C)(C)C)c(C)c1
InChIInChI=1S/C19H29BBrNSi/c1-14-12-15(2)18(16(3)13-14)20-17(21)10-9-11-22(20)23(7,8)19(4,5)6/h9-13H,1-8H3
InChIKeyRLAFKJSIIDIIGB-UHFFFAOYSA-N
MW390.25 g/mol
LogP5.46
Rot. Bonds2

About [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane

[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane (PubChem CID 122367910) has the molecular formula C19H29BBrNSi and a molecular weight of 390.25 g/mol. Its IUPAC name is [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane
PubChem CID122367910
Molecular FormulaC19H29BBrNSi
Molecular Weight390.25 g/mol
Exact Mass389.13
IUPAC Name[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane
SMILESCc1cc(C)c(B2C(Br)=CC=CN2[Si](C)(C)C(C)(C)C)c(C)c1
InChIInChI=1S/C19H29BBrNSi/c1-14-12-15(2)18(16(3)13-14)20-17(21)10-9-11-22(20)23(7,8)19(4,5)6/h9-13H,1-8H3
InChIKeyRLAFKJSIIDIIGB-UHFFFAOYSA-N
XLogP5.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane?
The IUPAC name of [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane (CID 122367910) is [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane?
The canonical SMILES for [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane is Cc1cc(C)c(B2C(Br)=CC=CN2[Si](C)(C)C(C)(C)C)c(C)c1.
What is the InChIKey of [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane?
The InChIKey is RLAFKJSIIDIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BBrNSi/c1-14-12-15(2)18(16(3)13-14)20-17(21)10-9-11-22(20)23(7,8)19(4,5)6/h9-13H,1-8H3.
What are the key properties of [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane?
[3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane has a molecular weight of 390.25 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(2,4,6-trimethylphenyl)azaborinin-1-yl]-tert-butyl-dimethylsilane is sourced from PubChem (CID 122367910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).