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

C28H19BBr2F2N2O2 — CID 139251143

IUPAC4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=C3C=CC(Oc4ccccc4Br)=[N+]3[B-](F)(F)n3c(Oc4ccccc4Br)ccc32)cc1
InChIInChI=1S/C28H19BBr2F2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)30)34(22)29(32,33)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)31/h2-17H,1H3
InChIKeyWRTQBNBHJWIMAJ-UHFFFAOYSA-N
MW624.09 g/mol
LogP8.17
Rot. Bonds4

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

4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139251143) has the molecular formula C28H19BBr2F2N2O2 and a molecular weight of 624.09 g/mol. Its IUPAC name is 4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139251143
Molecular FormulaC28H19BBr2F2N2O2
Molecular Weight624.09 g/mol
Exact Mass621.99
IUPAC Name4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=C3C=CC(Oc4ccccc4Br)=[N+]3[B-](F)(F)n3c(Oc4ccccc4Br)ccc32)cc1
InChIInChI=1S/C28H19BBr2F2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)30)34(22)29(32,33)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)31/h2-17H,1H3
InChIKeyWRTQBNBHJWIMAJ-UHFFFAOYSA-N
XLogP8.17
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-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-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139251143) is 4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-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-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-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-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1ccc(C2=C3C=CC(Oc4ccccc4Br)=[N+]3[B-](F)(F)n3c(Oc4ccccc4Br)ccc32)cc1.
What is the InChIKey of 4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is WRTQBNBHJWIMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BBr2F2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)30)34(22)29(32,33)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)31/h2-17H,1H3.
What are the key properties of 4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 624.09 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(2-bromophenoxy)-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139251143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).