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-dicarbaldehyde

C18H13BF2N2O3 — CID 56642691

IUPAC2,2-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-dicarbaldehyde
SMILESCOc1ccc(C2=C3C=CC(C=O)=[N+]3[B-](F)(F)n3c(C=O)ccc32)cc1
InChIInChI=1S/C18H13BF2N2O3/c1-26-15-6-2-12(3-7-15)18-16-8-4-13(10-24)22(16)19(20,21)23-14(11-25)5-9-17(18)23/h2-11H,1H3
InChIKeyUPQURIUYJINSFE-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.53
Rot. Bonds4

About 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-dicarbaldehyde

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-dicarbaldehyde (PubChem CID 56642691) has the molecular formula C18H13BF2N2O3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 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-dicarbaldehyde.

Molecular Properties

Compound Name2,2-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-dicarbaldehyde
PubChem CID56642691
Molecular FormulaC18H13BF2N2O3
Molecular Weight354.12 g/mol
Exact Mass354.10
IUPAC Name2,2-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-dicarbaldehyde
SMILESCOc1ccc(C2=C3C=CC(C=O)=[N+]3[B-](F)(F)n3c(C=O)ccc32)cc1
InChIInChI=1S/C18H13BF2N2O3/c1-26-15-6-2-12(3-7-15)18-16-8-4-13(10-24)22(16)19(20,21)23-14(11-25)5-9-17(18)23/h2-11H,1H3
InChIKeyUPQURIUYJINSFE-UHFFFAOYSA-N
XLogP2.53
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-dicarbaldehyde?
The IUPAC name of 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-dicarbaldehyde (CID 56642691) is 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-dicarbaldehyde.
What is the SMILES notation for 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-dicarbaldehyde?
The canonical SMILES for 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-dicarbaldehyde is COc1ccc(C2=C3C=CC(C=O)=[N+]3[B-](F)(F)n3c(C=O)ccc32)cc1.
What is the InChIKey of 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-dicarbaldehyde?
The InChIKey is UPQURIUYJINSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BF2N2O3/c1-26-15-6-2-12(3-7-15)18-16-8-4-13(10-24)22(16)19(20,21)23-14(11-25)5-9-17(18)23/h2-11H,1H3.
What are the key properties of 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-dicarbaldehyde?
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-dicarbaldehyde has a molecular weight of 354.12 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dicarbaldehyde is sourced from PubChem (CID 56642691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).