1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine

C12H17BN2 — CID 174046647

IUPAC1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine
SMILESB1(N(CC=C(N1C)C)C)C2=CC=CC=C2
InChIInChI=1S/C12H17BN2/c1-11-9-10-14(2)13(15(11)3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyQWSKHSVUBBDQTI-UHFFFAOYSA-N
MW200.09 g/mol
LogP—
Rot. Bonds1

About 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine

1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine (PubChem CID 174046647) has the molecular formula C12H17BN2 and a molecular weight of 200.09 g/mol. Its IUPAC name is 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine.

Molecular Properties

Compound Name1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine
PubChem CID174046647
Molecular FormulaC12H17BN2
Molecular Weight200.09 g/mol
Exact Mass200.15
IUPAC Name1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine
SMILESB1(N(CC=C(N1C)C)C)C2=CC=CC=C2
InChIInChI=1S/C12H17BN2/c1-11-9-10-14(2)13(15(11)3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyQWSKHSVUBBDQTI-UHFFFAOYSA-N
XLogP—
TPSA6.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity246

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine?
The IUPAC name of 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine (CID 174046647) is 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine.
What is the SMILES notation for 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine?
The canonical SMILES for 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine is B1(N(CC=C(N1C)C)C)C2=CC=CC=C2.
What is the InChIKey of 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine?
The InChIKey is QWSKHSVUBBDQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2/c1-11-9-10-14(2)13(15(11)3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3.
What are the key properties of 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine?
1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine has a molecular weight of 200.09 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine is sourced from PubChem (CID 174046647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).