magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)

C32H28F4MgN6O8S2 — CID 71587624

IUPACmagnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Mg+2]
InChIInChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2
InChIKeyRDRUTBCDIVCMMX-UHFFFAOYSA-N
MW789.04 g/mol
LogP4.65
Rot. Bonds14

About magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)

magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) (PubChem CID 71587624) has the molecular formula C32H28F4MgN6O8S2 and a molecular weight of 789.04 g/mol. Its IUPAC name is magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide).

Molecular Properties

Compound Namemagnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
PubChem CID71587624
Molecular FormulaC32H28F4MgN6O8S2
Molecular Weight789.04 g/mol
Exact Mass788.12
IUPAC Namemagnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Mg+2]
InChIInChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2
InChIKeyRDRUTBCDIVCMMX-UHFFFAOYSA-N
XLogP4.65
TPSA169.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
The IUPAC name of magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) (CID 71587624) is magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide).
What is the SMILES notation for magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
The canonical SMILES for magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) is COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Mg+2].
What is the InChIKey of magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
The InChIKey is RDRUTBCDIVCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2.
What are the key properties of magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide)?
magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) has a molecular weight of 789.04 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide) is sourced from PubChem (CID 71587624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).