tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane

C25H42BNO3Si — CID 156727664

IUPACtert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane
SMILESCC1(C)OB(c2ccc(C34CC3CNC4CCO[Si](C)(C)C(C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C25H42BNO3Si/c1-22(2,3)31(8,9)28-15-14-21-25(16-19(25)17-27-21)18-10-12-20(13-11-18)26-29-23(4,5)24(6,7)30-26/h10-13,19,21,27H,14-17H2,1-9H3
InChIKeyISBUZOBIVXAZFJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane

tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane (PubChem CID 156727664) has the molecular formula C25H42BNO3Si and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane
PubChem CID156727664
Molecular FormulaC25H42BNO3Si
Molecular Weight443.51 g/mol
Exact Mass443.30
IUPAC Nametert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane
SMILESCC1(C)OB(c2ccc(C34CC3CNC4CCO[Si](C)(C)C(C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C25H42BNO3Si/c1-22(2,3)31(8,9)28-15-14-21-25(16-19(25)17-27-21)18-10-12-20(13-11-18)26-29-23(4,5)24(6,7)30-26/h10-13,19,21,27H,14-17H2,1-9H3
InChIKeyISBUZOBIVXAZFJ-UHFFFAOYSA-N
XLogP4.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane (CID 156727664) is tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane is CC1(C)OB(c2ccc(C34CC3CNC4CCO[Si](C)(C)C(C)(C)C)cc2)OC1(C)C.
What is the InChIKey of tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane?
The InChIKey is ISBUZOBIVXAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BNO3Si/c1-22(2,3)31(8,9)28-15-14-21-25(16-19(25)17-27-21)18-10-12-20(13-11-18)26-29-23(4,5)24(6,7)30-26/h10-13,19,21,27H,14-17H2,1-9H3.
What are the key properties of tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane?
tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane has a molecular weight of 443.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane is sourced from PubChem (CID 156727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).