4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one

C25H45BN2O5Si2 — CID 175715318

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
SMILESCC1(C)OB(c2cccc3c2n(COCC[Si](C)(C)C)c(=O)n3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C25H45BN2O5Si2/c1-24(2)25(3,4)33-26(32-24)20-12-11-13-21-22(20)28(19-31-15-17-35(8,9)10)23(29)27(21)18-30-14-16-34(5,6)7/h11-13H,14-19H2,1-10H3
InChIKeyUFNLLGXRGVLCJA-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.73
Rot. Bonds11

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one (PubChem CID 175715318) has the molecular formula C25H45BN2O5Si2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
PubChem CID175715318
Molecular FormulaC25H45BN2O5Si2
Molecular Weight520.63 g/mol
Exact Mass520.30
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
SMILESCC1(C)OB(c2cccc3c2n(COCC[Si](C)(C)C)c(=O)n3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C25H45BN2O5Si2/c1-24(2)25(3,4)33-26(32-24)20-12-11-13-21-22(20)28(19-31-15-17-35(8,9)10)23(29)27(21)18-30-14-16-34(5,6)7/h11-13H,14-19H2,1-10H3
InChIKeyUFNLLGXRGVLCJA-UHFFFAOYSA-N
XLogP4.73
TPSA63.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one (CID 175715318) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one is CC1(C)OB(c2cccc3c2n(COCC[Si](C)(C)C)c(=O)n3COCC[Si](C)(C)C)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one?
The InChIKey is UFNLLGXRGVLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45BN2O5Si2/c1-24(2)25(3,4)33-26(32-24)20-12-11-13-21-22(20)28(19-31-15-17-35(8,9)10)23(29)27(21)18-30-14-16-34(5,6)7/h11-13H,14-19H2,1-10H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one has a molecular weight of 520.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one is sourced from PubChem (CID 175715318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).