tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C73H60F6Ir3N11-3 — CID 158978418

IUPACtris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILES[C-]#[N+]c1c(C)cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c1C.[C-]#[N+]c1cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c(C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2[c-]cccc2)c(CC(C)C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H18F3N4.C24H16F3N4.C24H26N3.3Ir/c1-15-14-16(2)22(17(3)21(15)29-4)32-23(18-10-6-5-7-11-18)30-31-24(32)19-12-8-9-13-20(19)25(26,27)28;1-15-13-18(28-3)14-16(2)21(15)31-22(17-9-5-4-6-10-17)29-30-23(31)19-11-7-8-12-20(19)24(25,26)27;1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;;;/h5-10,12-14H,1-3H3;4-9,11-14H,1-2H3;6-9,11-12,15-18H,13-14H2,1-4H3;;;/q3*-1;;;
InChIKeyPHZSVQCDHCKWJL-UHFFFAOYSA-N
MW1782.00 g/mol
LogP19.76
Rot. Bonds12

About tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 158978418) has the molecular formula C73H60F6Ir3N11-3 and a molecular weight of 1782.00 g/mol. Its IUPAC name is tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Nametris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID158978418
Molecular FormulaC73H60F6Ir3N11-3
Molecular Weight1782.00 g/mol
Exact Mass1783.38
IUPAC Nametris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILES[C-]#[N+]c1c(C)cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c1C.[C-]#[N+]c1cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c(C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2[c-]cccc2)c(CC(C)C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H18F3N4.C24H16F3N4.C24H26N3.3Ir/c1-15-14-16(2)22(17(3)21(15)29-4)32-23(18-10-6-5-7-11-18)30-31-24(32)19-12-8-9-13-20(19)25(26,27)28;1-15-13-18(28-3)14-16(2)21(15)31-22(17-9-5-4-6-10-17)29-30-23(31)19-11-7-8-12-20(19)24(25,26)27;1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;;;/h5-10,12-14H,1-3H3;4-9,11-14H,1-2H3;6-9,11-12,15-18H,13-14H2,1-4H3;;;/q3*-1;;;
InChIKeyPHZSVQCDHCKWJL-UHFFFAOYSA-N
XLogP19.76
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001782.00
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole with MolForge

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Related Compounds

bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
CID 160566482
iridium;9-methyl-1,3-bis(2-methylpropyl)-2-(2-phenylimidazol-1-yl)carbazole
CID 58401026
9-[4-[1-[2,6-bis(2-methylpropyl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]carbazole;9-[4-[1-(4-tert-butylphenyl)imidazol-2-yl]benzene-5-id-1-yl]carbazole;9-[4-[1-(2,6-dimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]carbazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tetrakis(iridium);2-phenyl-2H-imidazole;2-phenylpyridine;9-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]carbazole
CID 161247573
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-[1,3-bis(2-methylpropyl)dibenzofuran-2-yl]-2-phenylimidazole;1-[1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-2-phenylimidazole;1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-2-phenylimidazole;tetrakis(iridium)
CID 158042556
deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
CID 159668232
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-phenylimidazole;tris(2-[diphenyl(phenyl)methyl]pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(iridium)
CID 159200980
acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane
CID 162100811

Frequently Asked Questions

What is the IUPAC name of tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 158978418) is tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is [C-]#[N+]c1c(C)cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c1C.[C-]#[N+]c1cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C(F)(F)F)c(C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2[c-]cccc2)c(CC(C)C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is PHZSVQCDHCKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N4.C24H16F3N4.C24H26N3.3Ir/c1-15-14-16(2)22(17(3)21(15)29-4)32-23(18-10-6-5-7-11-18)30-31-24(32)19-12-8-9-13-20(19)25(26,27)28;1-15-13-18(28-3)14-16(2)21(15)31-22(17-9-5-4-6-10-17)29-30-23(31)19-11-7-8-12-20(19)24(25,26)27;1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;;;/h5-10,12-14H,1-3H3;4-9,11-14H,1-2H3;6-9,11-12,15-18H,13-14H2,1-4H3;;;/q3*-1;;;.
What are the key properties of tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 1782.00 g/mol, XLogP of 19.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 158978418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).