[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane

C25H41BO2Si2 — CID 101255485

IUPAC[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OB(C1=CC([Si](C)(C)C)([Si](C)(C)C)C=C1)O2
InChIInChI=1S/C25H41BO2Si2/c1-23(2,3)18-15-20(24(4,5)6)22-21(16-18)27-26(28-22)19-13-14-25(17-19,29(7,8)9)30(10,11)12/h13-17H,1-12H3
InChIKeySUKQNSOWSSGGRN-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.53
Rot. Bonds3

About [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane

[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane (PubChem CID 101255485) has the molecular formula C25H41BO2Si2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane.

Molecular Properties

Compound Name[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane
PubChem CID101255485
Molecular FormulaC25H41BO2Si2
Molecular Weight440.59 g/mol
Exact Mass440.27
IUPAC Name[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OB(C1=CC([Si](C)(C)C)([Si](C)(C)C)C=C1)O2
InChIInChI=1S/C25H41BO2Si2/c1-23(2,3)18-15-20(24(4,5)6)22-21(16-18)27-26(28-22)19-13-14-25(17-19,29(7,8)9)30(10,11)12/h13-17H,1-12H3
InChIKeySUKQNSOWSSGGRN-UHFFFAOYSA-N
XLogP7.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane?
The IUPAC name of [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane (CID 101255485) is [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane.
What is the SMILES notation for [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane?
The canonical SMILES for [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OB(C1=CC([Si](C)(C)C)([Si](C)(C)C)C=C1)O2.
What is the InChIKey of [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane?
The InChIKey is SUKQNSOWSSGGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BO2Si2/c1-23(2,3)18-15-20(24(4,5)6)22-21(16-18)27-26(28-22)19-13-14-25(17-19,29(7,8)9)30(10,11)12/h13-17H,1-12H3.
What are the key properties of [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane?
[3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane has a molecular weight of 440.59 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-ditert-butyl-1,3,2-benzodioxaborol-2-yl)-1-trimethylsilylcyclopenta-2,4-dien-1-yl]-trimethylsilane is sourced from PubChem (CID 101255485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).