magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol

C52H75BrF6MgO4 — CID 159981552

IUPACmagnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(C3CCC(=O)CC3)CC2)OC1.CCCC1CCC(C2CCC(C3CCC(O)(c4cc(F)c(F)c(F)c4)CC3)CC2)OC1.Fc1cc(Br)cc(F)c1F.[H-].[H-].[Mg+2]
InChIInChI=1S/C26H37F3O2.C20H34O2.C6H2BrF3.Mg.2H/c1-2-3-17-4-9-24(31-16-17)20-7-5-18(6-8-20)19-10-12-26(30,13-11-19)21-14-22(27)25(29)23(28)15-21;1-2-3-15-4-13-20(22-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17;7-3-1-4(8)6(10)5(9)2-3;;;/h14-15,17-20,24,30H,2-13,16H2,1H3;15-18,20H,2-14H2,1H3;1-2H;;;/q;;;+2;2*-1
InChIKeyONNWZINVIIJMAH-UHFFFAOYSA-N
MW982.36 g/mol
LogP14.74
Rot. Bonds9

About magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol

magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol (PubChem CID 159981552) has the molecular formula C52H75BrF6MgO4 and a molecular weight of 982.36 g/mol. Its IUPAC name is magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol.

Molecular Properties

Compound Namemagnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol
PubChem CID159981552
Molecular FormulaC52H75BrF6MgO4
Molecular Weight982.36 g/mol
Exact Mass980.46
IUPAC Namemagnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(C3CCC(=O)CC3)CC2)OC1.CCCC1CCC(C2CCC(C3CCC(O)(c4cc(F)c(F)c(F)c4)CC3)CC2)OC1.Fc1cc(Br)cc(F)c1F.[H-].[H-].[Mg+2]
InChIInChI=1S/C26H37F3O2.C20H34O2.C6H2BrF3.Mg.2H/c1-2-3-17-4-9-24(31-16-17)20-7-5-18(6-8-20)19-10-12-26(30,13-11-19)21-14-22(27)25(29)23(28)15-21;1-2-3-15-4-13-20(22-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17;7-3-1-4(8)6(10)5(9)2-3;;;/h14-15,17-20,24,30H,2-13,16H2,1H3;15-18,20H,2-14H2,1H3;1-2H;;;/q;;;+2;2*-1
InChIKeyONNWZINVIIJMAH-UHFFFAOYSA-N
XLogP14.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.36
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol with MolForge

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Related Compounds

5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one
CID 159726222
1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol
CID 165389140
5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one
CID 159342200
6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol
CID 19387599
1-(4-bromophenyl)-4-methoxy-2-methylbenzene;1-[4-(4-methoxy-2-methylphenyl)phenyl]-4-(4-propylcyclohexyl)cyclohexan-1-ol;4-(4-propylcyclohexyl)cyclohexan-1-one
CID 158652220
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
[4-(5-propyloxan-2-yl)cyclohexyl]boronic acid
CID 140501060
lithium;1-bromo-4-(trifluoromethyl)benzene;butane;4-(4-propylcyclohexyl)cyclohexan-1-one;1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene;4-(4-propylcyclohexyl)-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 159188423
[4-[2-[4-(5-propyloxan-2-yl)cyclohexyl]ethyl]phenyl]methanol
CID 70829402
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700
(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
CID 122215549
4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene
CID 161280092

Frequently Asked Questions

What is the IUPAC name of magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol?
The IUPAC name of magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol (CID 159981552) is magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol.
What is the SMILES notation for magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol?
The canonical SMILES for magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol is CCCC1CCC(C2CCC(C3CCC(=O)CC3)CC2)OC1.CCCC1CCC(C2CCC(C3CCC(O)(c4cc(F)c(F)c(F)c4)CC3)CC2)OC1.Fc1cc(Br)cc(F)c1F.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol?
The InChIKey is ONNWZINVIIJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3O2.C20H34O2.C6H2BrF3.Mg.2H/c1-2-3-17-4-9-24(31-16-17)20-7-5-18(6-8-20)19-10-12-26(30,13-11-19)21-14-22(27)25(29)23(28)15-21;1-2-3-15-4-13-20(22-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17;7-3-1-4(8)6(10)5(9)2-3;;;/h14-15,17-20,24,30H,2-13,16H2,1H3;15-18,20H,2-14H2,1H3;1-2H;;;/q;;;+2;2*-1.
What are the key properties of magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol?
magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol has a molecular weight of 982.36 g/mol, XLogP of 14.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol is sourced from PubChem (CID 159981552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).