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

C17H14BF2N3O2 — CID 139043180

IUPAC2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=[N+]2C(=C(c3ccc([N+](=O)[O-])cc3)c3ccc(C)n3[B-]2(F)F)C=C1
InChIInChI=1S/C17H14BF2N3O2/c1-11-3-9-15-17(13-5-7-14(8-6-13)23(24)25)16-10-4-12(2)22(16)18(19,20)21(11)15/h3-10H,1-2H3
InChIKeyBERPZARWOZSIPF-UHFFFAOYSA-N
MW341.13 g/mol
LogP3.74
Rot. Bonds2

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

2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139043180) has the molecular formula C17H14BF2N3O2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-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-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139043180
Molecular FormulaC17H14BF2N3O2
Molecular Weight341.13 g/mol
Exact Mass341.11
IUPAC Name2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=[N+]2C(=C(c3ccc([N+](=O)[O-])cc3)c3ccc(C)n3[B-]2(F)F)C=C1
InChIInChI=1S/C17H14BF2N3O2/c1-11-3-9-15-17(13-5-7-14(8-6-13)23(24)25)16-10-4-12(2)22(16)18(19,20)21(11)15/h3-10H,1-2H3
InChIKeyBERPZARWOZSIPF-UHFFFAOYSA-N
XLogP3.74
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
1-Benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole
CID 23030352
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145992943
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
2,6-Dimethyl-4-(4-nitrophenyl)pyridine
CID 257968
[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
1-Benzyl-2-(4-nitrophenyl)-4,5,6,7-tetrahydroindole
CID 71606116

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-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-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139043180) is 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-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-4,12-dimethyl-8-(4-nitrophenyl)-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-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=[N+]2C(=C(c3ccc([N+](=O)[O-])cc3)c3ccc(C)n3[B-]2(F)F)C=C1.
What is the InChIKey of 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is BERPZARWOZSIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BF2N3O2/c1-11-3-9-15-17(13-5-7-14(8-6-13)23(24)25)16-10-4-12(2)22(16)18(19,20)21(11)15/h3-10H,1-2H3.
What are the key properties of 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 341.13 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139043180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).