magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide

C120H139Br2IrMgN12- — CID 160542795

IUPACmagnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide
SMILESCCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.Cc1cc(C)cc(-c2nc(-c3ccccc3)n(-c3c(C)cc(Br)cc3C)n2)c1.[Br-].[CH2-]CCCCC.[Ir].[Mg+2]
InChIInChI=1S/2C30H35N3.C30H34N3.C24H22BrN3.C6H13.BrH.Ir.Mg/c3*1-6-7-8-10-13-25-19-23(4)28(24(5)20-25)33-30(26-14-11-9-12-15-26)31-29(32-33)27-17-21(2)16-22(3)18-27;1-15-10-16(2)12-20(11-15)23-26-24(19-8-6-5-7-9-19)28(27-23)22-17(3)13-21(25)14-18(22)4;1-3-5-6-4-2;;;/h2*9,11-12,14-20H,6-8,10,13H2,1-5H3;9,11-12,14,16-20H,6-8,10,13H2,1-5H3;5-14H,1-4H3;1,3-6H2,2H3;1H;;/q;;-1;;-1;;;+2/p-1
InChIKeyIHRAJVXGXIPYGG-UHFFFAOYSA-M
MW2125.85 g/mol
LogP29.29
Rot. Bonds30

About magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide

magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide (PubChem CID 160542795) has the molecular formula C120H139Br2IrMgN12- and a molecular weight of 2125.85 g/mol. Its IUPAC name is magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide.

Molecular Properties

Compound Namemagnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide
PubChem CID160542795
Molecular FormulaC120H139Br2IrMgN12-
Molecular Weight2125.85 g/mol
Exact Mass2122.91
IUPAC Namemagnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide
SMILESCCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.Cc1cc(C)cc(-c2nc(-c3ccccc3)n(-c3c(C)cc(Br)cc3C)n2)c1.[Br-].[CH2-]CCCCC.[Ir].[Mg+2]
InChIInChI=1S/2C30H35N3.C30H34N3.C24H22BrN3.C6H13.BrH.Ir.Mg/c3*1-6-7-8-10-13-25-19-23(4)28(24(5)20-25)33-30(26-14-11-9-12-15-26)31-29(32-33)27-17-21(2)16-22(3)18-27;1-15-10-16(2)12-20(11-15)23-26-24(19-8-6-5-7-9-19)28(27-23)22-17(3)13-21(25)14-18(22)4;1-3-5-6-4-2;;;/h2*9,11-12,14-20H,6-8,10,13H2,1-5H3;9,11-12,14,16-20H,6-8,10,13H2,1-5H3;5-14H,1-4H3;1,3-6H2,2H3;1H;;/q;;-1;;-1;;;+2/p-1
InChIKeyIHRAJVXGXIPYGG-UHFFFAOYSA-M
XLogP29.29
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.85
LogP ≤ 529.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)
CID 158018294
3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
CID 155646291
1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium
CID 164738595
5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-1,2,4-triazole;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-2-phenylimidazole;1-[4-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-2,6-dimethylphenyl]-2-phenylimidazole;1-(4-hexyl-2,6-dimethylphenyl)-2-phenylimidazole;hexakis(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 159147475
5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 161319714
5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602230
5-[2-[(3R)-3-fluoro-2-methylbutan-2-yl]phenyl]-3-(3-methylphenyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;pentane
CID 144723918
5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))
CID 162020442
2-octylazulene
CID 101406191
iridium;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 155646358
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)
CID 158559335

Frequently Asked Questions

What is the IUPAC name of magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide?
The IUPAC name of magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide (CID 160542795) is magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide.
What is the SMILES notation for magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide?
The canonical SMILES for magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide is CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2[c-]cccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2ccccc2)c(C)c1.Cc1cc(C)cc(-c2nc(-c3ccccc3)n(-c3c(C)cc(Br)cc3C)n2)c1.[Br-].[CH2-]CCCCC.[Ir].[Mg+2].
What is the InChIKey of magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide?
The InChIKey is IHRAJVXGXIPYGG-UHFFFAOYSA-M. The full InChI is InChI=1S/2C30H35N3.C30H34N3.C24H22BrN3.C6H13.BrH.Ir.Mg/c3*1-6-7-8-10-13-25-19-23(4)28(24(5)20-25)33-30(26-14-11-9-12-15-26)31-29(32-33)27-17-21(2)16-22(3)18-27;1-15-10-16(2)12-20(11-15)23-26-24(19-8-6-5-7-9-19)28(27-23)22-17(3)13-21(25)14-18(22)4;1-3-5-6-4-2;;;/h2*9,11-12,14-20H,6-8,10,13H2,1-5H3;9,11-12,14,16-20H,6-8,10,13H2,1-5H3;5-14H,1-4H3;1,3-6H2,2H3;1H;;/q;;-1;;-1;;;+2/p-1.
What are the key properties of magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide?
magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide has a molecular weight of 2125.85 g/mol, XLogP of 29.29, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide is sourced from PubChem (CID 160542795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).