tris(ethyl(diphenyl)azanium);borate

C42H48BN3O3 — CID 141121893

IUPACtris(ethyl(diphenyl)azanium);borate
SMILESCC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C14H15N.BO3/c3*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3)4/h3*3-12H,2H2,1H3;/q;;;-3/p+3
InChIKeyAHVIRCAJTHKWSU-UHFFFAOYSA-Q
MW653.68 g/mol
LogP3.72
Rot. Bonds9

About tris(ethyl(diphenyl)azanium);borate

tris(ethyl(diphenyl)azanium);borate (PubChem CID 141121893) has the molecular formula C42H48BN3O3 and a molecular weight of 653.68 g/mol. Its IUPAC name is tris(ethyl(diphenyl)azanium);borate.

Molecular Properties

Compound Nametris(ethyl(diphenyl)azanium);borate
PubChem CID141121893
Molecular FormulaC42H48BN3O3
Molecular Weight653.68 g/mol
Exact Mass653.38
IUPAC Nametris(ethyl(diphenyl)azanium);borate
SMILESCC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C14H15N.BO3/c3*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3)4/h3*3-12H,2H2,1H3;/q;;;-3/p+3
InChIKeyAHVIRCAJTHKWSU-UHFFFAOYSA-Q
XLogP3.72
TPSA82.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.68
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(diethyl(methyl)azanium);bis(diethyl(phenyl)azanium);methane
CID 167695265
octadecyl(diphenyl)azanium
CID 102343449
bis(dimethyl(phenyl)azanium);dioxido(phenyl)borane
CID 141011580
N-methylbenzeneamine oxide
CID 87928145
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
tetraphenylboranuide;triethylazanium
CID 11080326
tetrakis(dioxido(phenyl)borane);octakis(trimethylazanium)
CID 140993389
phenylazanium;borate
CID 66915705
dioxido(phenyl)borane;bis(tetraethylazanium)
CID 141151570
N-tert-butylbenzeneamine oxide
CID 100926006
ethyl-(2-methylpentyl)-phenylazanium
CID 23123245
pentanoate;triphenylazanium
CID 139301485

Frequently Asked Questions

What is the IUPAC name of tris(ethyl(diphenyl)azanium);borate?
The IUPAC name of tris(ethyl(diphenyl)azanium);borate (CID 141121893) is tris(ethyl(diphenyl)azanium);borate.
What is the SMILES notation for tris(ethyl(diphenyl)azanium);borate?
The canonical SMILES for tris(ethyl(diphenyl)azanium);borate is CC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.CC[NH+](c1ccccc1)c1ccccc1.[O-]B([O-])[O-].
What is the InChIKey of tris(ethyl(diphenyl)azanium);borate?
The InChIKey is AHVIRCAJTHKWSU-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C14H15N.BO3/c3*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3)4/h3*3-12H,2H2,1H3;/q;;;-3/p+3.
What are the key properties of tris(ethyl(diphenyl)azanium);borate?
tris(ethyl(diphenyl)azanium);borate has a molecular weight of 653.68 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethyl(diphenyl)azanium);borate is sourced from PubChem (CID 141121893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).