tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane

C22H41BN2O3Si — CID 67004079

IUPACtert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H41BN2O3Si/c1-16-19(23-27-21(5,6)22(7,8)28-23)15-24-25(16)17-11-13-18(14-12-17)26-29(9,10)20(2,3)4/h15,17-18H,11-14H2,1-10H3
InChIKeyQJEHJWSXLKVVSC-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane

tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane (PubChem CID 67004079) has the molecular formula C22H41BN2O3Si and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane
PubChem CID67004079
Molecular FormulaC22H41BN2O3Si
Molecular Weight420.48 g/mol
Exact Mass420.30
IUPAC Nametert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H41BN2O3Si/c1-16-19(23-27-21(5,6)22(7,8)28-23)15-24-25(16)17-11-13-18(14-12-17)26-29(9,10)20(2,3)4/h15,17-18H,11-14H2,1-10H3
InChIKeyQJEHJWSXLKVVSC-UHFFFAOYSA-N
XLogP5.00
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 55.00
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 tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane (CID 67004079) is tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane is Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane?
The InChIKey is QJEHJWSXLKVVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BN2O3Si/c1-16-19(23-27-21(5,6)22(7,8)28-23)15-24-25(16)17-11-13-18(14-12-17)26-29(9,10)20(2,3)4/h15,17-18H,11-14H2,1-10H3.
What are the key properties of tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane?
tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane has a molecular weight of 420.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane is sourced from PubChem (CID 67004079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).