2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

C26H37BN4O3Si — CID 135718579

IUPAC2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2nc4c([nH]2)CCC=C4)nn3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C26H37BN4O3Si/c1-25(2)26(3,4)34-27(33-25)18-12-13-22-19(16-18)23(24-28-20-10-8-9-11-21(20)29-24)30-31(22)17-32-14-15-35(5,6)7/h8,10,12-13,16H,9,11,14-15,17H2,1-7H3,(H,28,29)
InChIKeyACOOQMUFTAPENB-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.00
Rot. Bonds7

About 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 135718579) has the molecular formula C26H37BN4O3Si and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID135718579
Molecular FormulaC26H37BN4O3Si
Molecular Weight492.51 g/mol
Exact Mass492.27
IUPAC Name2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2nc4c([nH]2)CCC=C4)nn3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C26H37BN4O3Si/c1-25(2)26(3,4)34-27(33-25)18-12-13-22-19(16-18)23(24-28-20-10-8-9-11-21(20)29-24)30-31(22)17-32-14-15-35(5,6)7/h8,10,12-13,16H,9,11,14-15,17H2,1-7H3,(H,28,29)
InChIKeyACOOQMUFTAPENB-UHFFFAOYSA-N
XLogP5.00
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 135718579) is 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is CC1(C)OB(c2ccc3c(c2)c(-c2nc4c([nH]2)CCC=C4)nn3COCC[Si](C)(C)C)OC1(C)C.
What is the InChIKey of 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ACOOQMUFTAPENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN4O3Si/c1-25(2)26(3,4)34-27(33-25)18-12-13-22-19(16-18)23(24-28-20-10-8-9-11-21(20)29-24)30-31(22)17-32-14-15-35(5,6)7/h8,10,12-13,16H,9,11,14-15,17H2,1-7H3,(H,28,29).
What are the key properties of 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 492.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 135718579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).