4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline

C26H23BClN3O — CID 139165583

IUPAC4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C26H23BClN3O/c1-30(2)23-15-13-20(14-16-23)25-17-24-18-26(28)29-19-31(24)27(32-25,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,1-2H3
InChIKeyABVMQRCOEBKONM-UHFFFAOYSA-N
MW439.76 g/mol
LogP3.72
Rot. Bonds4

About 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline

4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline (PubChem CID 139165583) has the molecular formula C26H23BClN3O and a molecular weight of 439.76 g/mol. Its IUPAC name is 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
PubChem CID139165583
Molecular FormulaC26H23BClN3O
Molecular Weight439.76 g/mol
Exact Mass439.16
IUPAC Name4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C26H23BClN3O/c1-30(2)23-15-13-20(14-16-23)25-17-24-18-26(28)29-19-31(24)27(32-25,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,1-2H3
InChIKeyABVMQRCOEBKONM-UHFFFAOYSA-N
XLogP3.72
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline with MolForge

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Related Compounds

8-Chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812551
4-(8-chloro-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 71812553
pyrimidine_mono_CF3_BPh2
CID 139165580
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
2,2-difluoro-N,N-dimethyl-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168211
2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168212
8-Chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139178716
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_CN_BPh2
CID 139165581
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724
4-[(Z)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]-N,N-dimethylaniline
CID 102231727
[(E)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-diphenylborane
CID 177481639

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline (CID 139165583) is 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The InChIKey is ABVMQRCOEBKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BClN3O/c1-30(2)23-15-13-20(14-16-23)25-17-24-18-26(28)29-19-31(24)27(32-25,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,1-2H3.
What are the key properties of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline has a molecular weight of 439.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline is sourced from PubChem (CID 139165583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).