5-methyl-1,4-diphenyltetrazaborole

C13H13BN4 — CID 610458

IUPAC5-methyl-1,4-diphenyltetrazaborole
SMILESCB1N(c2ccccc2)N=NN1c1ccccc1
InChIInChI=1S/C13H13BN4/c1-14-17(12-8-4-2-5-9-12)15-16-18(14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyXQVIZSMARUTOOA-UHFFFAOYSA-N
MW236.09 g/mol
LogP3.41
Rot. Bonds2

About 5-methyl-1,4-diphenyltetrazaborole

5-methyl-1,4-diphenyltetrazaborole (PubChem CID 610458) has the molecular formula C13H13BN4 and a molecular weight of 236.09 g/mol. Its IUPAC name is 5-methyl-1,4-diphenyltetrazaborole.

Molecular Properties

Compound Name5-methyl-1,4-diphenyltetrazaborole
PubChem CID610458
Molecular FormulaC13H13BN4
Molecular Weight236.09 g/mol
Exact Mass236.12
IUPAC Name5-methyl-1,4-diphenyltetrazaborole
SMILESCB1N(c2ccccc2)N=NN1c1ccccc1
InChIInChI=1S/C13H13BN4/c1-14-17(12-8-4-2-5-9-12)15-16-18(14)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyXQVIZSMARUTOOA-UHFFFAOYSA-N
XLogP3.41
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-1,4-diphenyltetrazaborole?
The IUPAC name of 5-methyl-1,4-diphenyltetrazaborole (CID 610458) is 5-methyl-1,4-diphenyltetrazaborole.
What is the SMILES notation for 5-methyl-1,4-diphenyltetrazaborole?
The canonical SMILES for 5-methyl-1,4-diphenyltetrazaborole is CB1N(c2ccccc2)N=NN1c1ccccc1.
What is the InChIKey of 5-methyl-1,4-diphenyltetrazaborole?
The InChIKey is XQVIZSMARUTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN4/c1-14-17(12-8-4-2-5-9-12)15-16-18(14)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 5-methyl-1,4-diphenyltetrazaborole?
5-methyl-1,4-diphenyltetrazaborole has a molecular weight of 236.09 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-diphenyltetrazaborole is sourced from PubChem (CID 610458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).