deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium

C24H20IrN3- — CID 159668232

IUPACdeuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
SMILES[C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[H][2H].[Ir]
InChIInChI=1S/C24H18N3.Ir.H2/c1-17-14-21(19-8-5-4-6-9-19)15-18(2)23(17)27-13-12-26-24(27)20-10-7-11-22(16-20)25-3;;/h4-9,11-16H,1-2H3;;1H/q-1;;/i;;1+1
InChIKeyBVQYTUNTYCBZOI-FCHARDOESA-N
MW543.67 g/mol
LogP6.42
Rot. Bonds3

About deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium

deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium (PubChem CID 159668232) has the molecular formula C24H20IrN3- and a molecular weight of 543.67 g/mol. Its IUPAC name is deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium.

Molecular Properties

Compound Namedeuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
PubChem CID159668232
Molecular FormulaC24H20IrN3-
Molecular Weight543.67 g/mol
Exact Mass544.14
IUPAC Namedeuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
SMILES[C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[H][2H].[Ir]
InChIInChI=1S/C24H18N3.Ir.H2/c1-17-14-21(19-8-5-4-6-9-19)15-18(2)23(17)27-13-12-26-24(27)20-10-7-11-22(16-20)25-3;;/h4-9,11-16H,1-2H3;;1H/q-1;;/i;;1+1
InChIKeyBVQYTUNTYCBZOI-FCHARDOESA-N
XLogP6.42
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288
1-(2,6-dimethyl-4-phenylphenyl)-2-[(3-isocyanobenzene-6-id-1-yl)methyl]imidazole;iridium
CID 172522401
4,5-dideuterio-2-(3-isocyanobenzene-6-id-1-yl)-1-(4-methyl-2,6-diphenylphenyl)imidazole;iridium
CID 158751938
hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]imidazole;2-(3-isocyanobenzene-6-id-1-yl)-1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazole;1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-[4-(4-isocyanophenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole-4-carbonitrile;1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-[4-(4-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole-4-carbonitrile
CID 160929958
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
CID 168822002
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
CID 58947408
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
iridium;5-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium?
The IUPAC name of deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium (CID 159668232) is deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium.
What is the SMILES notation for deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium?
The canonical SMILES for deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium is [C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(-c3ccccc3)cc2C)c1.[H][2H].[Ir].
What is the InChIKey of deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium?
The InChIKey is BVQYTUNTYCBZOI-FCHARDOESA-N. The full InChI is InChI=1S/C24H18N3.Ir.H2/c1-17-14-21(19-8-5-4-6-9-19)15-18(2)23(17)27-13-12-26-24(27)20-10-7-11-22(16-20)25-3;;/h4-9,11-16H,1-2H3;;1H/q-1;;/i;;1+1.
What are the key properties of deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium?
deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium has a molecular weight of 543.67 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium is sourced from PubChem (CID 159668232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).