7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

C21H15BF3N3 — CID 139181195

IUPAC7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESFC(F)(F)c1cc2n(n1)[B-](c1ccccc1)(c1ccccc1)[n+]1ccccc1-2
InChIInChI=1S/C21H15BF3N3/c23-21(24,25)20-15-19-18-13-7-8-14-27(18)22(28(19)26-20,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H
InChIKeyBQCPQZCGZYIRGG-UHFFFAOYSA-N
MW377.18 g/mol
LogP2.82
Rot. Bonds2

About 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene (PubChem CID 139181195) has the molecular formula C21H15BF3N3 and a molecular weight of 377.18 g/mol. Its IUPAC name is 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.

Molecular Properties

Compound Name7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
PubChem CID139181195
Molecular FormulaC21H15BF3N3
Molecular Weight377.18 g/mol
Exact Mass377.13
IUPAC Name7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESFC(F)(F)c1cc2n(n1)[B-](c1ccccc1)(c1ccccc1)[n+]1ccccc1-2
InChIInChI=1S/C21H15BF3N3/c23-21(24,25)20-15-19-18-13-7-8-14-27(18)22(28(19)26-20,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H
InChIKeyBQCPQZCGZYIRGG-UHFFFAOYSA-N
XLogP2.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene with MolForge

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Related Compounds

3-(4-Fluoro-phenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992496
2-Pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 53391873
2-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine
CID 132212053
2-(1-(3,5-Difluorophenyl)-1hpyrazol-3-yl)pyridine
CID 10149247
2-(1-Pentafluorophenyl-1h-pyrazol-3-yl)-pyridine
CID 10308505
Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252
CID 70902535
CID 70902535
2-[(1-Phenylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 71905420
2-[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 15498743
1-Octyl-3-(2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazole
CID 85737361

Frequently Asked Questions

What is the IUPAC name of 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The IUPAC name of 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene (CID 139181195) is 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.
What is the SMILES notation for 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The canonical SMILES for 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is FC(F)(F)c1cc2n(n1)[B-](c1ccccc1)(c1ccccc1)[n+]1ccccc1-2.
What is the InChIKey of 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The InChIKey is BQCPQZCGZYIRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BF3N3/c23-21(24,25)20-15-19-18-13-7-8-14-27(18)22(28(19)26-20,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H.
What are the key properties of 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene has a molecular weight of 377.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is sourced from PubChem (CID 139181195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).