N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

C28H23B3N2O8 — CID 102304695

IUPACN-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESO=[N+]([O-])c1ccc(CN(CCC(B2Oc3ccccc3O2)B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C28H23B3N2O8/c34-33(35)21-15-13-20(14-16-21)19-32(31-40-26-11-5-6-12-27(26)41-31)18-17-28(29-36-22-7-1-2-8-23(22)37-29)30-38-24-9-3-4-10-25(24)39-30/h1-16,28H,17-19H2
InChIKeyNRYQSJLZZXJKBG-UHFFFAOYSA-N
MW547.93 g/mol
LogP5.07
Rot. Bonds9

About N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (PubChem CID 102304695) has the molecular formula C28H23B3N2O8 and a molecular weight of 547.93 g/mol. Its IUPAC name is N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
PubChem CID102304695
Molecular FormulaC28H23B3N2O8
Molecular Weight547.93 g/mol
Exact Mass548.17
IUPAC NameN-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESO=[N+]([O-])c1ccc(CN(CCC(B2Oc3ccccc3O2)B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C28H23B3N2O8/c34-33(35)21-15-13-20(14-16-21)19-32(31-40-26-11-5-6-12-27(26)41-31)18-17-28(29-36-22-7-1-2-8-23(22)37-29)30-38-24-9-3-4-10-25(24)39-30/h1-16,28H,17-19H2
InChIKeyNRYQSJLZZXJKBG-UHFFFAOYSA-N
XLogP5.07
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (CID 102304695) is N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is O=[N+]([O-])c1ccc(CN(CCC(B2Oc3ccccc3O2)B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1.
What is the InChIKey of N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The InChIKey is NRYQSJLZZXJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23B3N2O8/c34-33(35)21-15-13-20(14-16-21)19-32(31-40-26-11-5-6-12-27(26)41-31)18-17-28(29-36-22-7-1-2-8-23(22)37-29)30-38-24-9-3-4-10-25(24)39-30/h1-16,28H,17-19H2.
What are the key properties of N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine has a molecular weight of 547.93 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 102304695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).