2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole

C22H24B2N4 — CID 161478408

IUPAC2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
SMILESCN1B(c2ccc(B3N(C)c4ccccc4N3C)cc2)N(C)c2ccccc21
InChIInChI=1S/C22H24B2N4/c1-25-19-9-5-6-10-20(19)26(2)23(25)17-13-15-18(16-14-17)24-27(3)21-11-7-8-12-22(21)28(24)4/h5-16H,1-4H3
InChIKeyWEAHXIJKQKSQMI-UHFFFAOYSA-N
MW366.09 g/mol
LogP2.25
Rot. Bonds2

About 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole

2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole (PubChem CID 161478408) has the molecular formula C22H24B2N4 and a molecular weight of 366.09 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
PubChem CID161478408
Molecular FormulaC22H24B2N4
Molecular Weight366.09 g/mol
Exact Mass366.22
IUPAC Name2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
SMILESCN1B(c2ccc(B3N(C)c4ccccc4N3C)cc2)N(C)c2ccccc21
InChIInChI=1S/C22H24B2N4/c1-25-19-9-5-6-10-20(19)26(2)23(25)17-13-15-18(16-14-17)24-27(3)21-11-7-8-12-22(21)28(24)4/h5-16H,1-4H3
InChIKeyWEAHXIJKQKSQMI-UHFFFAOYSA-N
XLogP2.25
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
CID 139149094
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
2-iodo-1,3-dimethyl-2,1-benzothiazole
CID 134907917
1,3,6-trimethyl-2-phenyl-4H-1,3,2-diazaborinine
CID 174046647
2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole
CID 166020451
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
15,17-dimethyl-14,16-diphenyl-2,5,13,15,17-pentaza-1,14,16-triboratetracyclo[11.4.0.02,6.07,12]heptadeca-3,5,7,9,11-pentaene
CID 140908117
3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
CID 177119931
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
5-methylphenazin-10-ide
CID 100992210
1,5,6,10-tetramethylphenazine
CID 20660475
1,3-ditert-butyl-2-[4-(1,3-ditert-butyl-1,3,2-diazaborol-2-yl)phenyl]-1,3,2-diazaborole
CID 102186290

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole (CID 161478408) is 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole is CN1B(c2ccc(B3N(C)c4ccccc4N3C)cc2)N(C)c2ccccc21.
What is the InChIKey of 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole?
The InChIKey is WEAHXIJKQKSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B2N4/c1-25-19-9-5-6-10-20(19)26(2)23(25)17-13-15-18(16-14-17)24-27(3)21-11-7-8-12-22(21)28(24)4/h5-16H,1-4H3.
What are the key properties of 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole?
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole has a molecular weight of 366.09 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 161478408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).