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

C23H22B3N5 — CID 140908117

IUPAC15,17-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
SMILESCN1B(c2ccccc2)N(C)B2N(B1c1ccccc1)c1ccccc1-c1nccn12
InChIInChI=1S/C23H22B3N5/c1-28-24(19-11-5-3-6-12-19)29(2)26-30-18-17-27-23(30)21-15-9-10-16-22(21)31(26)25(28)20-13-7-4-8-14-20/h3-18H,1-2H3
InChIKeyTYAGZKRNFUCEAQ-UHFFFAOYSA-N
MW400.90 g/mol
LogP1.87
Rot. Bonds2

About 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

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 (PubChem CID 140908117) has the molecular formula C23H22B3N5 and a molecular weight of 400.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,17-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
PubChem CID140908117
Molecular FormulaC23H22B3N5
Molecular Weight400.90 g/mol
Exact Mass401.22
IUPAC Name15,17-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
SMILESCN1B(c2ccccc2)N(C)B2N(B1c1ccccc1)c1ccccc1-c1nccn12
InChIInChI=1S/C23H22B3N5/c1-28-24(19-11-5-3-6-12-19)29(2)26-30-18-17-27-23(30)21-15-9-10-16-22(21)31(26)25(28)20-13-7-4-8-14-20/h3-18H,1-2H3
InChIKeyTYAGZKRNFUCEAQ-UHFFFAOYSA-N
XLogP1.87
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

15,17-bis(2,6-dimethylphenyl)-14,16-dimethyl-2,5,13,15,17-pentaza-1,14,16-triboratetracyclo[11.4.0.02,6.07,12]heptadeca-3,5,7,9,11-pentaene;14,16-dimethyl-15,17-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;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;14,15,16,17-tetramethyl-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 159365176
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene
CID 140887798
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408
16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene
CID 163896862
5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 158252025
1-[2-(1-methylimidazol-2-yl)phenyl]ethanamine
CID 63976847
ethane;1-methyl-2-phenylimidazole
CID 142155183
2-[1-(2-hydroxyphenyl)imidazol-2-yl]phenol
CID 135817525
1-ethyl-2-(2-methylphenyl)imidazole
CID 110540780
N-methyl-3-[2-(2-methylphenyl)imidazol-1-yl]propan-1-amine
CID 82559024
2,4-diphenyl-6-[2-(2-phenylimidazol-1-yl)phenyl]-1,3,5-triazine
CID 176879151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1B(c2ccccc2)N(C)B2N(B1c1ccccc1)c1ccccc1-c1nccn12.
What is the InChIKey of 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?
The InChIKey is TYAGZKRNFUCEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22B3N5/c1-28-24(19-11-5-3-6-12-19)29(2)26-30-18-17-27-23(30)21-15-9-10-16-22(21)31(26)25(28)20-13-7-4-8-14-20/h3-18H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 400.90 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140908117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).