magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide

C60H88Br3F3MgN8O4S2Si2 — CID 167650761

IUPACmagnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide
SMILESC1CCOC1.CC(C)(C)[S@](N)=O.CCN(CC)CC.CN(c1c[c-]ccc1F)[Si](C)(C)C.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F.[Br-].[C-]#[N+]c1cccc(C=N[S@](=O)C(C)(C)C)c1.[C-]#[N+]c1cccc(C=O)c1.[Mg+2]
InChIInChI=1S/C12H14N2OS.C10H15BrFNSi.C10H15FNSi.C8H5NO.C6H5BrFN.C6H15N.C4H11NOS.C4H8O.BrH.Mg/c1-12(2,3)16(15)14-9-10-6-5-7-11(8-10)13-4;1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-9-8-4-2-3-7(5-8)6-10;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3;1-4(2,3)7(5)6;1-2-4-5-3-1;;/h5-9H,1-3H3;5-7H,1-4H3;5,7-8H,1-4H3;2-6H;1-3H,9H2;4-6H2,1-3H3;5H2,1-3H3;1-4H2;1H;/q;;-1;;;;;;;+2/p-1/t16-;;;;;;7-;;;/m1.....1.../s1
InChIKeyBXNXZNMBFVMEIZ-DRRYGHEXSA-M
MW1426.73 g/mol
LogP13.27
Rot. Bonds10

About magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide

magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide (PubChem CID 167650761) has the molecular formula C60H88Br3F3MgN8O4S2Si2 and a molecular weight of 1426.73 g/mol. Its IUPAC name is magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide
PubChem CID167650761
Molecular FormulaC60H88Br3F3MgN8O4S2Si2
Molecular Weight1426.73 g/mol
Exact Mass1422.33
IUPAC Namemagnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide
SMILESC1CCOC1.CC(C)(C)[S@](N)=O.CCN(CC)CC.CN(c1c[c-]ccc1F)[Si](C)(C)C.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F.[Br-].[C-]#[N+]c1cccc(C=N[S@](=O)C(C)(C)C)c1.[C-]#[N+]c1cccc(C=O)c1.[Mg+2]
InChIInChI=1S/C12H14N2OS.C10H15BrFNSi.C10H15FNSi.C8H5NO.C6H5BrFN.C6H15N.C4H11NOS.C4H8O.BrH.Mg/c1-12(2,3)16(15)14-9-10-6-5-7-11(8-10)13-4;1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-9-8-4-2-3-7(5-8)6-10;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3;1-4(2,3)7(5)6;1-2-4-5-3-1;;/h5-9H,1-3H3;5-7H,1-4H3;5,7-8H,1-4H3;2-6H;1-3H,9H2;4-6H2,1-3H3;5H2,1-3H3;1-4H2;1H;/q;;-1;;;;;;;+2/p-1/t16-;;;;;;7-;;;/m1.....1.../s1
InChIKeyBXNXZNMBFVMEIZ-DRRYGHEXSA-M
XLogP13.27
TPSA143.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001426.73
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide?
The IUPAC name of magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide (CID 167650761) is magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide.
What is the SMILES notation for magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide?
The canonical SMILES for magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide is C1CCOC1.CC(C)(C)[S@](N)=O.CCN(CC)CC.CN(c1c[c-]ccc1F)[Si](C)(C)C.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F.[Br-].[C-]#[N+]c1cccc(C=N[S@](=O)C(C)(C)C)c1.[C-]#[N+]c1cccc(C=O)c1.[Mg+2].
What is the InChIKey of magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide?
The InChIKey is BXNXZNMBFVMEIZ-DRRYGHEXSA-M. The full InChI is InChI=1S/C12H14N2OS.C10H15BrFNSi.C10H15FNSi.C8H5NO.C6H5BrFN.C6H15N.C4H11NOS.C4H8O.BrH.Mg/c1-12(2,3)16(15)14-9-10-6-5-7-11(8-10)13-4;1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;1-12(13(2,3)4)10-8-6-5-7-9(10)11;1-9-8-4-2-3-7(5-8)6-10;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3;1-4(2,3)7(5)6;1-2-4-5-3-1;;/h5-9H,1-3H3;5-7H,1-4H3;5,7-8H,1-4H3;2-6H;1-3H,9H2;4-6H2,1-3H3;5H2,1-3H3;1-4H2;1H;/q;;-1;;;;;;;+2/p-1/t16-;;;;;;7-;;;/m1.....1.../s1.
What are the key properties of magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide?
magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide has a molecular weight of 1426.73 g/mol, XLogP of 13.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide is sourced from PubChem (CID 167650761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).