8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C24H18BClN2O — CID 139165579

IUPAC8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESClc1cc2[n+](cn1)[B-](c1ccccc1)(c1ccccc1)OC(c1ccccc1)=C2
InChIInChI=1S/C24H18BClN2O/c26-24-17-22-16-23(19-10-4-1-5-11-19)29-25(28(22)18-27-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyPDXCGRDXBAOGFH-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.66
Rot. Bonds3

About 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139165579) has the molecular formula C24H18BClN2O and a molecular weight of 396.69 g/mol. Its IUPAC name is 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID139165579
Molecular FormulaC24H18BClN2O
Molecular Weight396.69 g/mol
Exact Mass396.12
IUPAC Name8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESClc1cc2[n+](cn1)[B-](c1ccccc1)(c1ccccc1)OC(c1ccccc1)=C2
InChIInChI=1S/C24H18BClN2O/c26-24-17-22-16-23(19-10-4-1-5-11-19)29-25(28(22)18-27-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyPDXCGRDXBAOGFH-UHFFFAOYSA-N
XLogP3.66
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
8-Chloro-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812552
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
4,4,14,14-Tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
CID 71812554
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
pyrimidine_mono_CN_BPh2
CID 139165581
pyrimidine_mono_OMe_BPh2
CID 139165582
pyrimidine_mono_NMe2_BPh2
CID 139165583
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139165579) is 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is Clc1cc2[n+](cn1)[B-](c1ccccc1)(c1ccccc1)OC(c1ccccc1)=C2.
What is the InChIKey of 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is PDXCGRDXBAOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BClN2O/c26-24-17-22-16-23(19-10-4-1-5-11-19)29-25(28(22)18-27-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H.
What are the key properties of 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 396.69 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2,4-triphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139165579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).