magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide

C51H45Br7MgO — CID 162051385

IUPACmagnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide
SMILESBrc1c(Br)c(Br)c(Br)c(Br)c1Br.C1CCOC1.Cc1cc[c-]cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[Br-].[Mg+2]
InChIInChI=1S/C34H30.C7H7.C6Br6.C4H8O.BrH.Mg/c1-23-5-13-27(14-6-23)31-21-33(29-17-9-25(3)10-18-29)34(30-19-11-26(4)12-20-30)22-32(31)28-15-7-24(2)8-16-28;1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;;/h5-22H,1-4H3;3-6H,1H3;;1-4H2;1H;/q;-1;;;;+2/p-1
InChIKeyAIEMBLSDFRWPGV-UHFFFAOYSA-M
MW1257.55 g/mol
LogP15.07
Rot. Bonds4

About magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide

magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide (PubChem CID 162051385) has the molecular formula C51H45Br7MgO and a molecular weight of 1257.55 g/mol. Its IUPAC name is magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide.

Molecular Properties

Compound Namemagnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide
PubChem CID162051385
Molecular FormulaC51H45Br7MgO
Molecular Weight1257.55 g/mol
Exact Mass1249.76
IUPAC Namemagnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide
SMILESBrc1c(Br)c(Br)c(Br)c(Br)c1Br.C1CCOC1.Cc1cc[c-]cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[Br-].[Mg+2]
InChIInChI=1S/C34H30.C7H7.C6Br6.C4H8O.BrH.Mg/c1-23-5-13-27(14-6-23)31-21-33(29-17-9-25(3)10-18-29)34(30-19-11-26(4)12-20-30)22-32(31)28-15-7-24(2)8-16-28;1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;;/h5-22H,1-4H3;3-6H,1H3;;1-4H2;1H;/q;-1;;;;+2/p-1
InChIKeyAIEMBLSDFRWPGV-UHFFFAOYSA-M
XLogP15.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.55
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide?
The IUPAC name of magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide (CID 162051385) is magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide.
What is the SMILES notation for magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide?
The canonical SMILES for magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide is Brc1c(Br)c(Br)c(Br)c(Br)c1Br.C1CCOC1.Cc1cc[c-]cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide?
The InChIKey is AIEMBLSDFRWPGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30.C7H7.C6Br6.C4H8O.BrH.Mg/c1-23-5-13-27(14-6-23)31-21-33(29-17-9-25(3)10-18-29)34(30-19-11-26(4)12-20-30)22-32(31)28-15-7-24(2)8-16-28;1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-5-3-1;;/h5-22H,1-4H3;3-6H,1H3;;1-4H2;1H;/q;-1;;;;+2/p-1.
What are the key properties of magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide?
magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide has a molecular weight of 1257.55 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,2,3,4,5,6-hexabromobenzene;methylbenzene;oxolane;1,2,4,5-tetrakis(4-methylphenyl)benzene;bromide is sourced from PubChem (CID 162051385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).