2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole

C24H18B2O4 — CID 135061083

IUPAC2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole
SMILESc1ccc2c(c1)OB(CC(B1Oc3ccccc3O1)c1cccc3ccccc13)O2
InChIInChI=1S/C24H18B2O4/c1-2-10-18-17(8-1)9-7-11-19(18)20(26-29-23-14-5-6-15-24(23)30-26)16-25-27-21-12-3-4-13-22(21)28-25/h1-15,20H,16H2
InChIKeyBHPLBRSAOTVAAO-UHFFFAOYSA-N
MW392.03 g/mol
LogP5.38
Rot. Bonds4

About 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole

2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole (PubChem CID 135061083) has the molecular formula C24H18B2O4 and a molecular weight of 392.03 g/mol. Its IUPAC name is 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole
PubChem CID135061083
Molecular FormulaC24H18B2O4
Molecular Weight392.03 g/mol
Exact Mass392.14
IUPAC Name2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole
SMILESc1ccc2c(c1)OB(CC(B1Oc3ccccc3O1)c1cccc3ccccc13)O2
InChIInChI=1S/C24H18B2O4/c1-2-10-18-17(8-1)9-7-11-19(18)20(26-29-23-14-5-6-15-24(23)30-26)16-25-27-21-12-3-4-13-22(21)28-25/h1-15,20H,16H2
InChIKeyBHPLBRSAOTVAAO-UHFFFAOYSA-N
XLogP5.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.03
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole (CID 135061083) is 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole is c1ccc2c(c1)OB(CC(B1Oc3ccccc3O1)c1cccc3ccccc13)O2.
What is the InChIKey of 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole?
The InChIKey is BHPLBRSAOTVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18B2O4/c1-2-10-18-17(8-1)9-7-11-19(18)20(26-29-23-14-5-6-15-24(23)30-26)16-25-27-21-12-3-4-13-22(21)28-25/h1-15,20H,16H2.
What are the key properties of 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole?
2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole has a molecular weight of 392.03 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,2-benzodioxaborol-2-yl)-1-naphthalen-1-ylethyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 135061083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).