dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide

C47H54Mg2N2O3+2 — CID 162278991

About dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide

dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide (PubChem CID 162278991) has the molecular formula C47H54Mg2N2O3+2 and a molecular weight of 743.57 g/mol. Its IUPAC name is dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide.

Molecular Properties

• Compound Name: dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide
• PubChem CID: 162278991
• Molecular Formula: C47H54Mg2N2O3+2
• Molecular Weight: 743.57 g/mol
• Exact Mass: 742.38
• IUPAC Name: dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide
• SMILES: CC(C)(C)c1cc(C[NH+]2CCCC2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(C[NH+]2CCCC2C([O-])(c2ccccc2)c2ccccc2)c1.[CH3-].[Mg+2].[Mg+2]
• InChI: InChI=1S/C46H50N2O3.CH3.2Mg/c1-44(2,3)40-30-34(32-47-28-16-26-41(47)45(50,36-18-8-4-9-19-36)37-20-10-5-11-21-37)43(49)35(31-40)33-48-29-17-27-42(48)46(51,38-22-12-6-13-23-38)39-24-14-7-15-25-39;;;/h4-15,18-25,30-31,41-42,49H,16-17,26-29,32-33H2,1-3H3;1H3;;/q-2;-1;2*+2/p+1
• InChIKey: PRIYBSYNQKQJOR-UHFFFAOYSA-O
• XLogP: 3.45
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide?

The IUPAC name of dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide (CID 162278991) is dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide.

What is the SMILES notation for dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide?

The canonical SMILES for dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide is CC(C)(C)c1cc(C[NH+]2CCCC2C([O-])(c2ccccc2)c2ccccc2)c([O-])c(C[NH+]2CCCC2C([O-])(c2ccccc2)c2ccccc2)c1.[CH3-].[Mg+2].[Mg+2].

What is the InChIKey of dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide?

The InChIKey is PRIYBSYNQKQJOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H50N2O3.CH3.2Mg/c1-44(2,3)40-30-34(32-47-28-16-26-41(47)45(50,36-18-8-4-9-19-36)37-20-10-5-11-21-37)43(49)35(31-40)33-48-29-17-27-42(48)46(51,38-22-12-6-13-23-38)39-24-14-7-15-25-39;;;/h4-15,18-25,30-31,41-42,49H,16-17,26-29,32-33H2,1-3H3;1H3;;/q-2;-1;2*+2/p+1.

What are the key properties of dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide?

dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide has a molecular weight of 743.57 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimagnesium;4-tert-butyl-2,6-bis[[2-[oxido(diphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]phenolate;carbanide is sourced from PubChem (CID 162278991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).