lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride

C30H35Br4Cl3F4LiMgNO6 — CID 161498590

IUPAClithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride
SMILESCC1(C)CCCC(C)(C)[N-]1.CCOC(=O)Cl.CCOC(=O)c1c(F)c(Br)c(C(=O)OCC)c(F)c1Br.Fc1cc(Br)c(F)cc1Br.[Cl-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C12H10Br2F2O4.C9H18N.C6H2Br2F2.C3H5ClO2.2ClH.Li.Mg/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2;1-8(2)6-5-7-9(3,4)10-8;7-3-1-5(9)4(8)2-6(3)10;1-2-6-3(4)5;;;;/h3-4H2,1-2H3;5-7H2,1-4H3;1-2H;2H2,1H3;2*1H;;/q;-1;;;;;+1;+2/p-2
InChIKeyKCMHORIQQCIHRA-UHFFFAOYSA-L
MW1038.82 g/mol
LogP2.45
Rot. Bonds5

About lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride

lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride (PubChem CID 161498590) has the molecular formula C30H35Br4Cl3F4LiMgNO6 and a molecular weight of 1038.82 g/mol. Its IUPAC name is lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride.

Molecular Properties

Compound Namelithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride
PubChem CID161498590
Molecular FormulaC30H35Br4Cl3F4LiMgNO6
Molecular Weight1038.82 g/mol
Exact Mass1032.82
IUPAC Namelithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride
SMILESCC1(C)CCCC(C)(C)[N-]1.CCOC(=O)Cl.CCOC(=O)c1c(F)c(Br)c(C(=O)OCC)c(F)c1Br.Fc1cc(Br)c(F)cc1Br.[Cl-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C12H10Br2F2O4.C9H18N.C6H2Br2F2.C3H5ClO2.2ClH.Li.Mg/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2;1-8(2)6-5-7-9(3,4)10-8;7-3-1-5(9)4(8)2-6(3)10;1-2-6-3(4)5;;;;/h3-4H2,1-2H3;5-7H2,1-4H3;1-2H;2H2,1H3;2*1H;;/q;-1;;;;;+1;+2/p-2
InChIKeyKCMHORIQQCIHRA-UHFFFAOYSA-L
XLogP2.45
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001038.82
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride?
The IUPAC name of lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride (CID 161498590) is lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride.
What is the SMILES notation for lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride?
The canonical SMILES for lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride is CC1(C)CCCC(C)(C)[N-]1.CCOC(=O)Cl.CCOC(=O)c1c(F)c(Br)c(C(=O)OCC)c(F)c1Br.Fc1cc(Br)c(F)cc1Br.[Cl-].[Cl-].[Li+].[Mg+2].
What is the InChIKey of lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride?
The InChIKey is KCMHORIQQCIHRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10Br2F2O4.C9H18N.C6H2Br2F2.C3H5ClO2.2ClH.Li.Mg/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2;1-8(2)6-5-7-9(3,4)10-8;7-3-1-5(9)4(8)2-6(3)10;1-2-6-3(4)5;;;;/h3-4H2,1-2H3;5-7H2,1-4H3;1-2H;2H2,1H3;2*1H;;/q;-1;;;;;+1;+2/p-2.
What are the key properties of lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride?
lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride has a molecular weight of 1038.82 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;magnesium;1,4-dibromo-2,5-difluorobenzene;diethyl 2,5-dibromo-3,6-difluorobenzene-1,4-dicarboxylate;ethyl carbonochloridate;2,2,6,6-tetramethylpiperidin-1-ide;dichloride is sourced from PubChem (CID 161498590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).