magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine

C46H78BBr4Cl5MgN12O4 — CID 160582777

IUPACmagnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine
SMILESBrB(Br)Br.CCCCCCCCBr.CCCCCCCCc1nc(=O)[nH]c(=O)[nH]1.CCCCCCCCc1nc(Cl)nc(Cl)n1.CCCCCCCCc1nc(OC)nc(OC)n1.Clc1nc(Cl)nc(Cl)n1.[H-].[H-].[Mg+2]
InChIInChI=1S/C13H23N3O2.C11H17Cl2N3.C11H19N3O2.C8H17Br.C3Cl3N3.BBr3.Mg.2H/c1-4-5-6-7-8-9-10-11-14-12(17-2)16-13(15-11)18-3;1-2-3-4-5-6-7-8-9-14-10(12)16-11(13)15-9;1-2-3-4-5-6-7-8-9-12-10(15)14-11(16)13-9;1-2-3-4-5-6-7-8-9;4-1-7-2(5)9-3(6)8-1;2-1(3)4;;;/h4-10H2,1-3H3;2-8H2,1H3;2-8H2,1H3,(H2,12,13,14,15,16);2-8H2,1H3;;;;;/q;;;;;;+2;2*-1
InChIKeyNQMSHKBYANIFOO-UHFFFAOYSA-N
MW1395.21 g/mol
LogP15.81
Rot. Bonds29

About magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine

magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine (PubChem CID 160582777) has the molecular formula C46H78BBr4Cl5MgN12O4 and a molecular weight of 1395.21 g/mol. Its IUPAC name is magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Namemagnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine
PubChem CID160582777
Molecular FormulaC46H78BBr4Cl5MgN12O4
Molecular Weight1395.21 g/mol
Exact Mass1388.14
IUPAC Namemagnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine
SMILESBrB(Br)Br.CCCCCCCCBr.CCCCCCCCc1nc(=O)[nH]c(=O)[nH]1.CCCCCCCCc1nc(Cl)nc(Cl)n1.CCCCCCCCc1nc(OC)nc(OC)n1.Clc1nc(Cl)nc(Cl)n1.[H-].[H-].[Mg+2]
InChIInChI=1S/C13H23N3O2.C11H17Cl2N3.C11H19N3O2.C8H17Br.C3Cl3N3.BBr3.Mg.2H/c1-4-5-6-7-8-9-10-11-14-12(17-2)16-13(15-11)18-3;1-2-3-4-5-6-7-8-9-14-10(12)16-11(13)15-9;1-2-3-4-5-6-7-8-9-12-10(15)14-11(16)13-9;1-2-3-4-5-6-7-8-9;4-1-7-2(5)9-3(6)8-1;2-1(3)4;;;/h4-10H2,1-3H3;2-8H2,1H3;2-8H2,1H3,(H2,12,13,14,15,16);2-8H2,1H3;;;;;/q;;;;;;+2;2*-1
InChIKeyNQMSHKBYANIFOO-UHFFFAOYSA-N
XLogP15.81
TPSA213.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.21
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine (CID 160582777) is magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine is BrB(Br)Br.CCCCCCCCBr.CCCCCCCCc1nc(=O)[nH]c(=O)[nH]1.CCCCCCCCc1nc(Cl)nc(Cl)n1.CCCCCCCCc1nc(OC)nc(OC)n1.Clc1nc(Cl)nc(Cl)n1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is NQMSHKBYANIFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.C11H17Cl2N3.C11H19N3O2.C8H17Br.C3Cl3N3.BBr3.Mg.2H/c1-4-5-6-7-8-9-10-11-14-12(17-2)16-13(15-11)18-3;1-2-3-4-5-6-7-8-9-14-10(12)16-11(13)15-9;1-2-3-4-5-6-7-8-9-12-10(15)14-11(16)13-9;1-2-3-4-5-6-7-8-9;4-1-7-2(5)9-3(6)8-1;2-1(3)4;;;/h4-10H2,1-3H3;2-8H2,1H3;2-8H2,1H3,(H2,12,13,14,15,16);2-8H2,1H3;;;;;/q;;;;;;+2;2*-1.
What are the key properties of magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine?
magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 1395.21 g/mol, XLogP of 15.81, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-bromooctane;2,4-dichloro-6-octyl-1,3,5-triazine;2,4-dimethoxy-6-octyl-1,3,5-triazine;hydride;6-octyl-1H-1,3,5-triazine-2,4-dione;tribromoborane;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 160582777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).