[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate

C28H26BCl2NO3 — CID 69420669

IUPAC[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate
SMILESCc1ccc(OB(Oc2ccc(C)c(Cl)c2)O[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1Cl
InChIInChI=1S/C28H26BCl2NO3/c1-19-13-15-23(17-25(19)30)33-29(34-24-16-14-20(2)26(31)18-24)35-28(22-11-7-4-8-12-22)27(32)21-9-5-3-6-10-21/h3-18,27-28H,32H2,1-2H3/t27-,28-/m1/s1
InChIKeyOUJVZSJKCYPZHX-VSGBNLITSA-N
MW506.24 g/mol
LogP7.51
Rot. Bonds9

About [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate

[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate (PubChem CID 69420669) has the molecular formula C28H26BCl2NO3 and a molecular weight of 506.24 g/mol. Its IUPAC name is [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate.

Molecular Properties

Compound Name[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate
PubChem CID69420669
Molecular FormulaC28H26BCl2NO3
Molecular Weight506.24 g/mol
Exact Mass505.14
IUPAC Name[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate
SMILESCc1ccc(OB(Oc2ccc(C)c(Cl)c2)O[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1Cl
InChIInChI=1S/C28H26BCl2NO3/c1-19-13-15-23(17-25(19)30)33-29(34-24-16-14-20(2)26(31)18-24)35-28(22-11-7-4-8-12-22)27(32)21-9-5-3-6-10-21/h3-18,27-28H,32H2,1-2H3/t27-,28-/m1/s1
InChIKeyOUJVZSJKCYPZHX-VSGBNLITSA-N
XLogP7.51
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.24
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate?
The IUPAC name of [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate (CID 69420669) is [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate.
What is the SMILES notation for [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate?
The canonical SMILES for [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate is Cc1ccc(OB(Oc2ccc(C)c(Cl)c2)O[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1Cl.
What is the InChIKey of [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate?
The InChIKey is OUJVZSJKCYPZHX-VSGBNLITSA-N. The full InChI is InChI=1S/C28H26BCl2NO3/c1-19-13-15-23(17-25(19)30)33-29(34-24-16-14-20(2)26(31)18-24)35-28(22-11-7-4-8-12-22)27(32)21-9-5-3-6-10-21/h3-18,27-28H,32H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate?
[(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate has a molecular weight of 506.24 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-amino-1,2-diphenylethyl] bis(3-chloro-4-methylphenyl) borate is sourced from PubChem (CID 69420669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).