magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane

C34H52Br4MgO — CID 160707778

IUPACmagnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane
SMILESBrCc1ccc(Br)cc1.C1CCOC1.C=CCCCCCCBr.C=CCCCCCCCc1ccc(Br)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C15H21Br.C8H15Br.C7H6Br2.C4H8O.Mg.2H/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-2-3-4-5-6-7-8-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;;/h2,10-13H,1,3-9H2;2H,1,3-8H2;1-4H,5H2;1-4H2;;;/q;;;;+2;2*-1
InChIKeyNKWCVKCKGPYNBV-UHFFFAOYSA-N
MW820.71 g/mol
LogP13.02
Rot. Bonds15

About magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane

magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane (PubChem CID 160707778) has the molecular formula C34H52Br4MgO and a molecular weight of 820.71 g/mol. Its IUPAC name is magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane.

Molecular Properties

Compound Namemagnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane
PubChem CID160707778
Molecular FormulaC34H52Br4MgO
Molecular Weight820.71 g/mol
Exact Mass816.06
IUPAC Namemagnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane
SMILESBrCc1ccc(Br)cc1.C1CCOC1.C=CCCCCCCBr.C=CCCCCCCCc1ccc(Br)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C15H21Br.C8H15Br.C7H6Br2.C4H8O.Mg.2H/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-2-3-4-5-6-7-8-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;;/h2,10-13H,1,3-9H2;2H,1,3-8H2;1-4H,5H2;1-4H2;;;/q;;;;+2;2*-1
InChIKeyNKWCVKCKGPYNBV-UHFFFAOYSA-N
XLogP13.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.71
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(8-bromooctyl)benzene
CID 19907449
1-bromo-4-(4-bromobutyl)benzene;1-bromo-4-[4-(4-ethenylphenoxy)butyl]benzene;[4-[4-(4-bromophenyl)butoxy]phenyl]methanol;4-hydroxybenzaldehyde;oxolane;bis(tritide)
CID 159613498
(4-bromophenyl)-[4-[6-(but-3-enylamino)hexyl]phenyl]methanone
CID 19883674
1-bromo-4-(bromomethyl)benzene;hydrofluoride
CID 175432482
4-tetradec-13-enylphenol
CID 157380665
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-fluoro-4-non-8-enylbenzene
CID 57222789
hept-6-enylbenzene
CID 15608161
oxan-4-yl 5-(4-bromophenyl)pentanoate
CID 91646615
6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350

Frequently Asked Questions

What is the IUPAC name of magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane?
The IUPAC name of magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane (CID 160707778) is magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane.
What is the SMILES notation for magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane?
The canonical SMILES for magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane is BrCc1ccc(Br)cc1.C1CCOC1.C=CCCCCCCBr.C=CCCCCCCCc1ccc(Br)cc1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane?
The InChIKey is NKWCVKCKGPYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br.C8H15Br.C7H6Br2.C4H8O.Mg.2H/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;1-2-3-4-5-6-7-8-9;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;;;/h2,10-13H,1,3-9H2;2H,1,3-8H2;1-4H,5H2;1-4H2;;;/q;;;;+2;2*-1.
What are the key properties of magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane?
magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane has a molecular weight of 820.71 g/mol, XLogP of 13.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-bromo-4-(bromomethyl)benzene;1-bromo-4-non-8-enylbenzene;8-bromooct-1-ene;hydride;oxolane is sourced from PubChem (CID 160707778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).