2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C24H21BF2N2 — CID 139048190

IUPAC2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccccc2)c(C)c1
InChIInChI=1S/C24H21BF2N2/c1-16-14-17(2)23(18(3)15-16)24-21-10-7-13-28(21)25(26,27)29-20(11-12-22(24)29)19-8-5-4-6-9-19/h4-15H,1-3H3
InChIKeySZUBBOUUXJMORI-UHFFFAOYSA-N
MW386.25 g/mol
LogP5.73
Rot. Bonds2

About 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139048190) has the molecular formula C24H21BF2N2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139048190
Molecular FormulaC24H21BF2N2
Molecular Weight386.25 g/mol
Exact Mass386.18
IUPAC Name2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccccc2)c(C)c1
InChIInChI=1S/C24H21BF2N2/c1-16-14-17(2)23(18(3)15-16)24-21-10-7-13-28(21)25(26,27)29-20(11-12-22(24)29)19-8-5-4-6-9-19/h4-15H,1-3H3
InChIKeySZUBBOUUXJMORI-UHFFFAOYSA-N
XLogP5.73
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Related Compounds

[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
4-[(1E,3E)-4-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 168273101
4-[(E)-2-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]-N,N-dimethylaniline
CID 168279903
4-[(E)-2-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-N,N-dimethylaniline
CID 168282532
6-[(E)-2-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
CID 168286900
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-trimethylazanium
CID 89707159
4,4-Difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
CID 25058170
4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-dimethylaniline
CID 54580734
4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diethylaniline
CID 54584669
2,2-Difluoro-8-(4-tellurophen-2-ylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 166636430
1H-Pyrrole, 2-methyl-1-phenyl-5-(5,6,7,8-tetrahydro-2-naphthalenyl)-
CID 3021794
1H-Pyrrole, 2-methyl-5-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-(3-(trifluoromethyl)phenyl)-
CID 3021796

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139048190) is 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccccc2)c(C)c1.
What is the InChIKey of 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is SZUBBOUUXJMORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BF2N2/c1-16-14-17(2)23(18(3)15-16)24-21-10-7-13-28(21)25(26,27)29-20(11-12-22(24)29)19-8-5-4-6-9-19/h4-15H,1-3H3.
What are the key properties of 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 386.25 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-phenyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139048190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).