magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide

C39H31Br3MgO6S8 — CID 158440326

IUPACmagnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide
SMILESBrc1sc(Br)c2c1OCCO2.C.[Br-].[Mg+2].[c-]1cccs1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1
InChIInChI=1S/2C14H10O2S3.C6H4Br2O2S.C4H3S.CH4.BrH.Mg/c2*1-3-9(17-7-1)13-11-12(16-6-5-15-11)14(19-13)10-4-2-8-18-10;7-5-3-4(6(8)11-5)10-2-1-9-3;1-2-4-5-3-1;;;/h2*1-4,7-8H,5-6H2;1-2H2;1-3H;1H4;1H;/q;;;-1;;;+2/p-1
InChIKeyHRGXTNMFQYHGFI-UHFFFAOYSA-M
MW1116.22 g/mol
LogP11.80
Rot. Bonds4

About magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide

magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide (PubChem CID 158440326) has the molecular formula C39H31Br3MgO6S8 and a molecular weight of 1116.22 g/mol. Its IUPAC name is magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide.

Molecular Properties

Compound Namemagnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide
PubChem CID158440326
Molecular FormulaC39H31Br3MgO6S8
Molecular Weight1116.22 g/mol
Exact Mass1111.73
IUPAC Namemagnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide
SMILESBrc1sc(Br)c2c1OCCO2.C.[Br-].[Mg+2].[c-]1cccs1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1
InChIInChI=1S/2C14H10O2S3.C6H4Br2O2S.C4H3S.CH4.BrH.Mg/c2*1-3-9(17-7-1)13-11-12(16-6-5-15-11)14(19-13)10-4-2-8-18-10;7-5-3-4(6(8)11-5)10-2-1-9-3;1-2-4-5-3-1;;;/h2*1-4,7-8H,5-6H2;1-2H2;1-3H;1H4;1H;/q;;;-1;;;+2/p-1
InChIKeyHRGXTNMFQYHGFI-UHFFFAOYSA-M
XLogP11.80
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.22
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide with MolForge

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Related Compounds

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CID 159825502
magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide
CID 161126763
trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine
CID 11527163
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
CID 15778420
3,6-dibromo-2,5-dithiophen-2-ylthieno[3,2-b]thiophene
CID 100972748
2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-4-pyridin-3-yl-1,3-thiazole
CID 84715890
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 69411648
azanide;nickel(2+);2H-thiophen-2-ide
CID 87248192
2-bromo-5-(3-bromothiophen-2-yl)-3,4-dithiophen-2-ylthiophene
CID 21459339

Frequently Asked Questions

What is the IUPAC name of magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide?
The IUPAC name of magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide (CID 158440326) is magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide.
What is the SMILES notation for magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide?
The canonical SMILES for magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide is Brc1sc(Br)c2c1OCCO2.C.[Br-].[Mg+2].[c-]1cccs1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1.c1csc(-c2sc(-c3cccs3)c3c2OCCO3)c1.
What is the InChIKey of magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide?
The InChIKey is HRGXTNMFQYHGFI-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H10O2S3.C6H4Br2O2S.C4H3S.CH4.BrH.Mg/c2*1-3-9(17-7-1)13-11-12(16-6-5-15-11)14(19-13)10-4-2-8-18-10;7-5-3-4(6(8)11-5)10-2-1-9-3;1-2-4-5-3-1;;;/h2*1-4,7-8H,5-6H2;1-2H2;1-3H;1H4;1H;/q;;;-1;;;+2/p-1.
What are the key properties of magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide?
magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide has a molecular weight of 1116.22 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide is sourced from PubChem (CID 158440326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).