N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine

C26H21B2NO4 — CID 100921232

IUPACN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine
SMILESc1ccc(C(CB2Oc3ccccc3O2)N(B2Oc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C26H21B2NO4/c1-3-11-20(12-4-1)22(19-27-30-23-15-7-8-16-24(23)31-27)29(21-13-5-2-6-14-21)28-32-25-17-9-10-18-26(25)33-28/h1-18,22H,19H2
InChIKeyMKHDEUXTGORHDH-UHFFFAOYSA-N
MW433.08 g/mol
LogP5.65
Rot. Bonds6

About N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine

N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine (PubChem CID 100921232) has the molecular formula C26H21B2NO4 and a molecular weight of 433.08 g/mol. Its IUPAC name is N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine
PubChem CID100921232
Molecular FormulaC26H21B2NO4
Molecular Weight433.08 g/mol
Exact Mass433.17
IUPAC NameN-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine
SMILESc1ccc(C(CB2Oc3ccccc3O2)N(B2Oc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C26H21B2NO4/c1-3-11-20(12-4-1)22(19-27-30-23-15-7-8-16-24(23)31-27)29(21-13-5-2-6-14-21)28-32-25-17-9-10-18-26(25)33-28/h1-18,22H,19H2
InChIKeyMKHDEUXTGORHDH-UHFFFAOYSA-N
XLogP5.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.08
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine (CID 100921232) is N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine is c1ccc(C(CB2Oc3ccccc3O2)N(B2Oc3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine?
The InChIKey is MKHDEUXTGORHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21B2NO4/c1-3-11-20(12-4-1)22(19-27-30-23-15-7-8-16-24(23)31-27)29(21-13-5-2-6-14-21)28-32-25-17-9-10-18-26(25)33-28/h1-18,22H,19H2.
What are the key properties of N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine?
N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine has a molecular weight of 433.08 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 100921232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).