magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide

C36H52Br2MgOS4 — CID 161126763

IUPACmagnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide
SMILESC1CCOC1.CCCCCCCCc1ccc(-c2cccs2)s1.CCCCCCCCc1ccc(Br)s1.[Br-].[Mg+2].[c-]1cccs1
InChIInChI=1S/C16H22S2.C12H19BrS.C4H8O.C4H3S.BrH.Mg/c1-2-3-4-5-6-7-9-14-11-12-16(18-14)15-10-8-13-17-15;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;2*1-2-4-5-3-1;;/h8,10-13H,2-7,9H2,1H3;9-10H,2-8H2,1H3;1-4H2;1-3H;1H;/q;;;-1;;+2/p-1
InChIKeyVDENHTQJDLKWGC-UHFFFAOYSA-M
MW813.19 g/mol
LogP10.76
Rot. Bonds15

About magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide

magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide (PubChem CID 161126763) has the molecular formula C36H52Br2MgOS4 and a molecular weight of 813.19 g/mol. Its IUPAC name is magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide.

Molecular Properties

Compound Namemagnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide
PubChem CID161126763
Molecular FormulaC36H52Br2MgOS4
Molecular Weight813.19 g/mol
Exact Mass810.11
IUPAC Namemagnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide
SMILESC1CCOC1.CCCCCCCCc1ccc(-c2cccs2)s1.CCCCCCCCc1ccc(Br)s1.[Br-].[Mg+2].[c-]1cccs1
InChIInChI=1S/C16H22S2.C12H19BrS.C4H8O.C4H3S.BrH.Mg/c1-2-3-4-5-6-7-9-14-11-12-16(18-14)15-10-8-13-17-15;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;2*1-2-4-5-3-1;;/h8,10-13H,2-7,9H2,1H3;9-10H,2-8H2,1H3;1-4H2;1-3H;1H;/q;;;-1;;+2/p-1
InChIKeyVDENHTQJDLKWGC-UHFFFAOYSA-M
XLogP10.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.19
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

magnesium;2-bromothiophene;2,5-dibromothiophene;2,5-dithiophen-2-ylthiophene;2H-thiophen-2-ide;bromide
CID 159825502
bis[5-[5-[bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-methylsilyl]thiophen-2-yl]thiophen-2-yl]-methyl-(5-thiophen-2-ylthiophen-2-yl)silane
CID 102519870
2-(8-bromooctyl)-5-thiophen-2-ylthiophene
CID 11013746
lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 159733401
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
N,N'-dimethyl-N,N'-bis[6-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl]hexane-1,6-diamine
CID 100937102
4-(5-thiophen-2-ylthiophen-2-yl)butanoic acid
CID 70912798
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
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 68915856

Frequently Asked Questions

What is the IUPAC name of magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide?
The IUPAC name of magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide (CID 161126763) is magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide.
What is the SMILES notation for magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide?
The canonical SMILES for magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide is C1CCOC1.CCCCCCCCc1ccc(-c2cccs2)s1.CCCCCCCCc1ccc(Br)s1.[Br-].[Mg+2].[c-]1cccs1.
What is the InChIKey of magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide?
The InChIKey is VDENHTQJDLKWGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22S2.C12H19BrS.C4H8O.C4H3S.BrH.Mg/c1-2-3-4-5-6-7-9-14-11-12-16(18-14)15-10-8-13-17-15;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;2*1-2-4-5-3-1;;/h8,10-13H,2-7,9H2,1H3;9-10H,2-8H2,1H3;1-4H2;1-3H;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide?
magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide has a molecular weight of 813.19 g/mol, XLogP of 10.76, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-bromo-5-octylthiophene;2-octyl-5-thiophen-2-ylthiophene;oxolane;2H-thiophen-2-ide;bromide is sourced from PubChem (CID 161126763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).