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

C28H19BF2I2N2O2 — CID 139251144

IUPAC2,2-difluoro-4,12-bis(2-iodophenoxy)-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(Oc4ccccc4I)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1
InChIInChI=1S/C28H19BF2I2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)32)34(22)29(30,31)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)33/h2-17H,1H3
InChIKeySNMKTKFREZJGTJ-UHFFFAOYSA-N
MW718.09 g/mol
LogP7.85
Rot. Bonds4

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

2,2-difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139251144) has the molecular formula C28H19BF2I2N2O2 and a molecular weight of 718.09 g/mol. Its IUPAC name is 2,2-difluoro-4,12-bis(2-iodophenoxy)-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 Name2,2-difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139251144
Molecular FormulaC28H19BF2I2N2O2
Molecular Weight718.09 g/mol
Exact Mass717.96
IUPAC Name2,2-difluoro-4,12-bis(2-iodophenoxy)-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(Oc4ccccc4I)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1
InChIInChI=1S/C28H19BF2I2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)32)34(22)29(30,31)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)33/h2-17H,1H3
InChIKeySNMKTKFREZJGTJ-UHFFFAOYSA-N
XLogP7.85
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.09
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,12-bis(2-iodophenoxy)-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 2,2-difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139251144) is 2,2-difluoro-4,12-bis(2-iodophenoxy)-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 2,2-difluoro-4,12-bis(2-iodophenoxy)-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 2,2-difluoro-4,12-bis(2-iodophenoxy)-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(Oc4ccccc4I)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1.
What is the InChIKey of 2,2-difluoro-4,12-bis(2-iodophenoxy)-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 SNMKTKFREZJGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BF2I2N2O2/c1-18-10-12-19(13-11-18)28-22-14-16-26(36-24-8-4-2-6-20(24)32)34(22)29(30,31)35-23(28)15-17-27(35)37-25-9-5-3-7-21(25)33/h2-17H,1H3.
What are the key properties of 2,2-difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,12-bis(2-iodophenoxy)-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 718.09 g/mol, XLogP of 7.85, 4 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-bis(2-iodophenoxy)-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 139251144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).