[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane

C19H28BNO2Si — CID 123402385

IUPAC[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(B2Oc3ccccc3O2)c1
InChIInChI=1S/C19H28BNO2Si/c1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18-9-7-8-10-19(18)23-20/h7-16H,1-6H3
InChIKeyCTXTYFGGJIYPKB-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.68
Rot. Bonds5

About [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane

[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane (PubChem CID 123402385) has the molecular formula C19H28BNO2Si and a molecular weight of 341.34 g/mol. Its IUPAC name is [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
PubChem CID123402385
Molecular FormulaC19H28BNO2Si
Molecular Weight341.34 g/mol
Exact Mass341.20
IUPAC Name[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(B2Oc3ccccc3O2)c1
InChIInChI=1S/C19H28BNO2Si/c1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18-9-7-8-10-19(18)23-20/h7-16H,1-6H3
InChIKeyCTXTYFGGJIYPKB-UHFFFAOYSA-N
XLogP4.68
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane (CID 123402385) is [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane is CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2Oc3ccccc3O2)c1.
What is the InChIKey of [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The InChIKey is CTXTYFGGJIYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO2Si/c1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18-9-7-8-10-19(18)23-20/h7-16H,1-6H3.
What are the key properties of [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
[3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane has a molecular weight of 341.34 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3,2-benzodioxaborol-2-yl)pyrrol-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 123402385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).