magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide

C36H59BBr2MgO2S3 — CID 161457287

IUPACmagnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
SMILESBrc1ccsc1.CCCCCCc1ccsc1.CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1.[Br-].[CH2-]CCCCC.[Mg+2]
InChIInChI=1S/C16H27BO2S.C10H16S.C6H13.C4H3BrS.BrH.Mg/c1-6-7-8-9-10-13-11-14(20-12-13)17-18-15(2,3)16(4,5)19-17;1-2-3-4-5-6-10-7-8-11-9-10;1-3-5-6-4-2;5-4-1-2-6-3-4;;/h11-12H,6-10H2,1-5H3;7-9H,2-6H2,1H3;1,3-6H2,2H3;1-3H;1H;/q;;-1;;;+2/p-1
InChIKeyHWDGEVLZKQDEBD-UHFFFAOYSA-M
MW814.99 g/mol
LogP9.58
Rot. Bonds14

About magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide

magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide (PubChem CID 161457287) has the molecular formula C36H59BBr2MgO2S3 and a molecular weight of 814.99 g/mol. Its IUPAC name is magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide.

Molecular Properties

Compound Namemagnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
PubChem CID161457287
Molecular FormulaC36H59BBr2MgO2S3
Molecular Weight814.99 g/mol
Exact Mass812.20
IUPAC Namemagnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide
SMILESBrc1ccsc1.CCCCCCc1ccsc1.CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1.[Br-].[CH2-]CCCCC.[Mg+2]
InChIInChI=1S/C16H27BO2S.C10H16S.C6H13.C4H3BrS.BrH.Mg/c1-6-7-8-9-10-13-11-14(20-12-13)17-18-15(2,3)16(4,5)19-17;1-2-3-4-5-6-10-7-8-11-9-10;1-3-5-6-4-2;5-4-1-2-6-3-4;;/h11-12H,6-10H2,1-5H3;7-9H,2-6H2,1H3;1,3-6H2,2H3;1-3H;1H;/q;;-1;;;+2/p-1
InChIKeyHWDGEVLZKQDEBD-UHFFFAOYSA-M
XLogP9.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 59.58
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
trimagnesium;1-bromohexane;3-bromothiophene;bis(hexane);3-hexylthiophene;hydride;dibromide
CID 161494659
2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 174712167
3-heptylthiophene;3-hexylthiophene
CID 159152668
2-(4-dodecylthiophen-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 71425808
3-heptylthiophene;oxaldehyde
CID 175169306
2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
CID 59695620
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
CID 23070262
CID 23070262
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123531502

Frequently Asked Questions

What is the IUPAC name of magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide?
The IUPAC name of magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide (CID 161457287) is magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide.
What is the SMILES notation for magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide?
The canonical SMILES for magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide is Brc1ccsc1.CCCCCCc1ccsc1.CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1.[Br-].[CH2-]CCCCC.[Mg+2].
What is the InChIKey of magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide?
The InChIKey is HWDGEVLZKQDEBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27BO2S.C10H16S.C6H13.C4H3BrS.BrH.Mg/c1-6-7-8-9-10-13-11-14(20-12-13)17-18-15(2,3)16(4,5)19-17;1-2-3-4-5-6-10-7-8-11-9-10;1-3-5-6-4-2;5-4-1-2-6-3-4;;/h11-12H,6-10H2,1-5H3;7-9H,2-6H2,1H3;1,3-6H2,2H3;1-3H;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide?
magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide has a molecular weight of 814.99 g/mol, XLogP of 9.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-bromothiophene;hexane;3-hexylthiophene;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bromide is sourced from PubChem (CID 161457287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).