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

C16H11BBr2F2N2O — CID 46223313

IUPAC4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C=CC(Br)=[N+]3[B-](F)(F)n3c(Br)ccc32)cc1
InChIInChI=1S/C16H11BBr2F2N2O/c1-24-11-4-2-10(3-5-11)16-12-6-8-14(18)22(12)17(20,21)23-13(16)7-9-15(23)19/h2-9H,1H3
InChIKeyAJENOTYRTBQNFJ-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.63
Rot. Bonds2

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

4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 46223313) has the molecular formula C16H11BBr2F2N2O and a molecular weight of 455.89 g/mol. Its IUPAC name is 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID46223313
Molecular FormulaC16H11BBr2F2N2O
Molecular Weight455.89 g/mol
Exact Mass453.93
IUPAC Name4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C=CC(Br)=[N+]3[B-](F)(F)n3c(Br)ccc32)cc1
InChIInChI=1S/C16H11BBr2F2N2O/c1-24-11-4-2-10(3-5-11)16-12-6-8-14(18)22(12)17(20,21)23-13(16)7-9-15(23)19/h2-9H,1H3
InChIKeyAJENOTYRTBQNFJ-UHFFFAOYSA-N
XLogP4.63
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 46223313) is 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-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 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=C3C=CC(Br)=[N+]3[B-](F)(F)n3c(Br)ccc32)cc1.
What is the InChIKey of 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is AJENOTYRTBQNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BBr2F2N2O/c1-24-11-4-2-10(3-5-11)16-12-6-8-14(18)22(12)17(20,21)23-13(16)7-9-15(23)19/h2-9H,1H3.
What are the key properties of 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 455.89 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 46223313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).