[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane

C44H52BIN6O12Si2 — CID 157495807

IUPAC[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccc3c(c2)OCO3)c2ccc([N+](=O)[O-])cc21.C[Si](C)(C)CCOCn1nc(I)c2ccc([N+](=O)[O-])cc21.OB(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5Si.C13H18IN3O3Si.C9H9BO4/c1-31(2,3)11-10-28-14-24-20-13-17(25(26)27)6-7-18(20)19(23-24)8-4-16-5-9-21-22(12-16)30-15-29-21;1-21(2,3)7-6-20-9-16-12-8-10(17(18)19)4-5-11(12)13(14)15-16;11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h4-9,12-13H,10-11,14-15H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-5,11-12H,6H2/b8-4+;;4-3+
InChIKeyBXVBNVNOCICYNV-ZHOMXKGYSA-N
MW1050.82 g/mol
LogP9.46
Rot. Bonds16

About [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane

[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane (PubChem CID 157495807) has the molecular formula C44H52BIN6O12Si2 and a molecular weight of 1050.82 g/mol. Its IUPAC name is [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane
PubChem CID157495807
Molecular FormulaC44H52BIN6O12Si2
Molecular Weight1050.82 g/mol
Exact Mass1050.23
IUPAC Name[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccc3c(c2)OCO3)c2ccc([N+](=O)[O-])cc21.C[Si](C)(C)CCOCn1nc(I)c2ccc([N+](=O)[O-])cc21.OB(O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O5Si.C13H18IN3O3Si.C9H9BO4/c1-31(2,3)11-10-28-14-24-20-13-17(25(26)27)6-7-18(20)19(23-24)8-4-16-5-9-21-22(12-16)30-15-29-21;1-21(2,3)7-6-20-9-16-12-8-10(17(18)19)4-5-11(12)13(14)15-16;11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h4-9,12-13H,10-11,14-15H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-5,11-12H,6H2/b8-4+;;4-3+
InChIKeyBXVBNVNOCICYNV-ZHOMXKGYSA-N
XLogP9.46
TPSA217.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.82
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane?
The IUPAC name of [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane (CID 157495807) is [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane.
What is the SMILES notation for [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane?
The canonical SMILES for [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(/C=C/c2ccc3c(c2)OCO3)c2ccc([N+](=O)[O-])cc21.C[Si](C)(C)CCOCn1nc(I)c2ccc([N+](=O)[O-])cc21.OB(O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane?
The InChIKey is BXVBNVNOCICYNV-ZHOMXKGYSA-N. The full InChI is InChI=1S/C22H25N3O5Si.C13H18IN3O3Si.C9H9BO4/c1-31(2,3)11-10-28-14-24-20-13-17(25(26)27)6-7-18(20)19(23-24)8-4-16-5-9-21-22(12-16)30-15-29-21;1-21(2,3)7-6-20-9-16-12-8-10(17(18)19)4-5-11(12)13(14)15-16;11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h4-9,12-13H,10-11,14-15H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-5,11-12H,6H2/b8-4+;;4-3+.
What are the key properties of [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane?
[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 1050.82 g/mol, XLogP of 9.46, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157495807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).